22-O-Methyl-capsicoside D

ID: ALA2271375

PubChem CID: 76316014

Max Phase: Preclinical

Molecular Formula: C63H106O33

Molecular Weight: 1391.51

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C

Standard InChI: InChI=1S/C63H106O33/c1-23(21-84-55-47(79)43(75)39(71)32(16-64)87-55)8-13-63(83-5)24(2)37-31(96-63)15-29-27-7-6-25-14-26(9-11-61(25,3)28(27)10-12-62(29,37)4)86-57-49(81)45(77)51(36(20-68)91-57)92-60-54(53(42(74)35(19-67)90-60)94-56-46(78)38(70)30(69)22-85-56)95-59-50(82)52(41(73)34(18-66)89-59)93-58-48(80)44(76)40(72)33(17-65)88-58/h23-60,64-82H,6-22H2,1-5H3/t23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56+,57-,58+,59+,60+,61+,62+,63?/m1/s1

Standard InChI Key: BOGJTFPGODXYAG-UPIICVHQSA-N

Molfile:

     RDKit          2D

 96106  0  0  0  0  0  0  0  0999 V2000
    4.3323  -28.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953  -29.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653  -28.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744  -26.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208  -27.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357  -25.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175  -28.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991  -28.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838  -28.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876  -27.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060  -26.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114  -25.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961  -28.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834  -29.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916  -26.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491  -27.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208  -25.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4698  -27.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635  -28.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363  -28.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164  -27.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228  -26.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042  -25.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6242  -29.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092  -26.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6468  -25.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3502  -27.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6265  -28.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129  -27.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229  -27.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387  -26.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3523  -27.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0739  -26.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5316  -30.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1193  -31.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656  -30.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7840  -29.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051  -30.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990  -30.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717  -30.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3514  -29.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0576  -29.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0387  -28.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1777  -27.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4210  -26.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3179  -24.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9679  -24.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4530  -27.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1325  -25.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6215  -27.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2432  -26.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6963  -25.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5184  -25.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8963  -26.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7090  -26.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7034  -27.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1004  -28.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9252  -28.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3221  -29.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3529  -27.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8786  -27.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2454  -29.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2454  -30.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9574  -30.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9574  -29.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6695  -29.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6705  -30.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3815  -30.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0960  -30.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3795  -29.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0946  -29.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1026  -27.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3803  -28.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8177  -28.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8097  -29.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5916  -29.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6048  -28.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0792  -28.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8672  -28.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0994  -27.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564  -26.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6621  -28.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8120  -27.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7436  -27.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0815  -25.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152  -25.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355  -25.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433  -24.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336  -24.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145  -24.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5050  -25.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998  -26.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045  -24.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427  -23.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9152  -26.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6473  -26.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 12  1  0
 11  5  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
  7  1  1  1
  8  2  1  6
  9  3  1  1
 10  4  1  6
 17 23  1  0
 22 16  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 18 13  1  1
 19 14  1  6
 20  1  1  1
 21 15  1  6
 32 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 28 24  1  1
 29 13  1  6
 30 25  1  1
 31 26  1  6
 42 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 38 34  1  1
 39 35  1  6
 40 36  1  1
 41 24  1  1
 49 55  1  0
 54 48  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  1
 50 44  1  1
 51 45  1  6
 52 46  1  1
 53 47  1  6
 56 57  1  0
 57 58  1  0
 58 59  1  6
 58 60  1  0
 56 61  1  0
 62 63  1  0
 62 65  1  0
 63 64  1  0
 67 64  1  1
 66 65  1  0
 66 67  1  0
 66 70  1  0
 67 68  1  0
 68 69  1  0
 71 69  1  6
 70 71  1  0
 70 73  1  1
 71 75  1  0
 74 72  1  0
 72 73  1  0
 74 75  1  0
 75 76  1  1
 78 76  1  1
 77 74  1  1
 77 78  1  0
 78 79  1  0
 79 61  1  0
 61 80  1  0
 80 77  1  0
 80 81  1  6
 66 82  1  1
 74 83  1  1
 63 34  1  1
 60 44  1  0
 43 84  1  0
 33 85  1  0
 86 25  1  1
 86 87  1  0
 86 91  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  6
 90 93  1  1
 89 94  1  6
 61 95  1  0
 95 96  1  0
M  END

Associated Targets(non-human)

Escherichia coli (133304 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Stutzerimonas stutzeri (32 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Limosilactobacillus fermentum (53 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lacticaseibacillus casei (578 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lactiplantibacillus plantarum (102 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lacticaseibacillus rhamnosus (75 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacillus cereus (7522 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Micrococcus luteus (7463 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Enterococcus faecalis (29875 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus (210822 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus epidermidis (22802 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacillus licheniformis (140 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacillus subtilis (32866 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1391.51	Molecular Weight (Monoisotopic): 1390.6616	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

22-O-Methyl-capsicoside D

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source