[(2R,3R,4S,5R,6S)-3,4,5-triacetoxy-6-[4-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxyphenyl]sulfanylphenoxy]tetrahydropyran-2-yl]methyl acetate

ID: ALA4581294

PubChem CID: 155561215

Max Phase: Preclinical

Molecular Formula: C40H46O20S

Molecular Weight: 878.85

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(Sc3ccc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI: InChI=1S/C40H46O20S/c1-19(41)49-17-31-33(51-21(3)43)35(53-23(5)45)37(55-25(7)47)39(59-31)57-27-9-13-29(14-10-27)61-30-15-11-28(12-16-30)58-40-38(56-26(8)48)36(54-24(6)46)34(52-22(4)44)32(60-40)18-50-20(2)42/h9-16,31-40H,17-18H2,1-8H3/t31-,32-,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1

Standard InChI Key: PRXTYZODXGQWJW-AELZGUPMSA-N

Molfile:

 
     RDKit          2D

 61 64  0  0  0  0  0  0  0  0999 V2000
   39.4041  -20.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4383  -21.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1695  -21.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8666  -21.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2037  -22.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9349  -23.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5066  -23.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5427  -23.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7753  -22.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7412  -21.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0802  -23.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3490  -22.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6866  -20.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9808  -20.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2574  -20.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2398  -21.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5516  -20.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8282  -20.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5692  -19.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8653  -18.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2926  -18.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9984  -19.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3122  -18.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0356  -17.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4026  -19.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4015  -20.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1162  -20.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8327  -20.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8298  -19.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1144  -18.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5427  -18.9811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.2587  -19.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2585  -20.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9737  -20.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6875  -20.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6818  -19.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9661  -18.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8823  -18.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1764  -17.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6050  -17.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1230  -20.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3995  -20.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1413  -19.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5167  -21.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4991  -22.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8112  -21.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7408  -18.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4643  -17.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7225  -18.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5982  -21.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2942  -21.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6337  -22.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.9697  -23.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7009  -24.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2733  -24.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8470  -24.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8832  -25.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1151  -23.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6526  -23.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9213  -22.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6874  -24.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  1  0
  2 10  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 21 23  1  1
 23 24  1  0
 14 22  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 26 13  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 35  1  1  0
 20 38  1  0
 38 39  1  0
 38 40  2  0
 18 41  1  0
 41 42  1  0
 41 43  2  0
 16 44  1  0
 44 45  1  0
 44 46  2  0
 24 47  1  0
 47 48  1  0
 47 49  2  0
  4 50  1  0
 50 51  1  0
 50 52  2  0
  6 53  1  0
 53 54  1  0
 53 55  2  0
  8 56  1  0
 56 57  1  0
 56 58  2  0
 12 59  1  0
 59 60  1  0
 59 61  2  0
M  END

Associated Targets(Human)

MTNR1A Tclin Melatonin receptor 1A (2519 Activities)

Discover Target: MTNR1A

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

MTNR1B Tclin Melatonin receptor 1B (2168 Activities)

Discover Target: MTNR1B

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

Natural Product: No	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: No

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: 878.85	Molecular Weight (Monoisotopic): 878.2303	AlogP: 2.76	#Rotatable Bonds: 16
Polar Surface Area: 247.32	Molecular Species: NEUTRAL	HBA: 21	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 20	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 2.55	CX LogD: 2.55
Aromatic Rings: 2	Heavy Atoms: 61	QED Weighted: 0.17	Np Likeness Score: 0.50

References

1. Chen SY, Geng CA, Ma YB, Huang XY, Yang XT, Su LH, He XF, Li TZ, Deng ZT, Gao Z, Zhang XM, Chen JJ.. (2019) Polybenzyls from Gastrodia elata, their agonistic effects on melatonin receptors and structure-activity relationships., 27 (15): [PMID:31204226] [10.1016/j.bmc.2019.06.008]

[(2R,3R,4S,5R,6S)-3,4,5-triacetoxy-6-[4-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxyphenyl]sulfanylphenoxy]tetrahydropyran-2-yl]methyl acetate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source