Euonymine

ID: ALA4205236

Cas Number: 33458-82-1

PubChem CID: 70698126

Max Phase: Preclinical

Molecular Formula: C38H47NO18

Molecular Weight: 805.78

Molecule Type: Small molecule

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@@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O

Standard InChI: InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)25-29(53-21(6)43)38(37,36(30,10)48)57-35(25,9)14-50-34(47)24-12-11-13-39-26(16)24/h11-13,16-17,25,27-32,48H,14-15H2,1-10H3/t16-,17-,25+,27+,28-,29+,30-,31+,32-,35-,36-,37-,38-/m0/s1

Standard InChI Key: PBFGAFDJVQAMRS-MNPNNVDDSA-N

Molfile:

     RDKit          2D

 59 63  0  0  0  0  0  0  0  0999 V2000
   11.8369  -12.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245  -11.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5344  -12.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2401  -12.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961  -11.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4584  -12.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5220  -10.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2236  -11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2261  -12.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445  -12.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013  -10.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9335  -12.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2644  -10.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9335  -13.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765  -14.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8740  -14.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4955  -14.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8699  -13.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5509  -13.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8699  -10.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4790  -13.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211  -10.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6417  -10.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3746   -9.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6771  -11.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301  -10.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838  -12.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5633  -14.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6269  -11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790  -10.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3846   -9.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7762   -9.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596  -11.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0680   -9.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6434  -13.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052  -12.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898  -14.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6388   -9.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0161  -10.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116  -10.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085   -9.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6269  -12.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   -9.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7048   -8.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090  -12.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536  -12.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1807  -15.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765  -13.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1246  -13.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5633  -15.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5208   -8.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454   -8.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948  -10.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7497  -11.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3244  -10.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8728   -9.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8823  -16.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790  -11.7585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7973  -11.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5 10  1  0
  6  9  1  0
  7  2  1  0
  8  4  1  0
  1  9  1  6
 10  1  1  0
 11  2  1  0
 12  4  1  0
 13  5  1  0
 14 12  1  0
 15 17  1  0
 16 15  1  0
 17 21  1  0
 18 19  1  0
 19 14  1  0
  2 20  1  6
 21 27  1  0
  8 22  1  1
  7 23  1  1
 11 24  1  1
 10 25  1  6
 13 26  1  1
 27  6  1  0
 28 16  2  0
 29 22  1  0
 30 26  1  0
 31 23  1  0
 32 24  1  0
 33 25  1  0
 34 38  1  0
 35 14  2  0
  3 36  1  6
 37 17  2  0
 38 20  1  0
 39 31  2  0
 40 33  2  0
 41 32  2  0
 42 29  2  0
 43 30  2  0
 44 34  2  0
 45  3  1  0
  6 46  1  6
 47 15  2  0
 18 48  1  1
 19 49  1  6
 50 57  2  0
 51 31  1  0
 52 32  1  0
 53 30  1  0
 54 33  1  0
 55 29  1  0
 56 34  1  0
 57 47  1  0
  5 58  1  1
  4 59  1  1
  5  6  1  0
 11 13  1  0
  7  8  1  0
 18 16  1  0
 28 50  1  0
M  END

Associated Targets(Human)

CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)

Discover Target: CYP2E1

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 805.78	Molecular Weight (Monoisotopic): 805.2793	AlogP: 1.03	#Rotatable Bonds: 7
Polar Surface Area: 252.75	Molecular Species: NEUTRAL	HBA: 19	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 19	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.74	CX Basic pKa: 3.61	CX LogP: -0.24	CX LogD: -0.24
Aromatic Rings: 1	Heavy Atoms: 57	QED Weighted: 0.30	Np Likeness Score: 1.80

Euonymine

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source