ID: ALA2269406

Max Phase: Preclinical

Molecular Formula: C31H40O12

Molecular Weight: 604.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@@H]2[C@@H](O[C@@H](CC(=O)O)[C@@]2(C)[C@H]2CC(=O)O[C@]2(C)CO)[C@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](O)[C@H]3O[C@]132

Standard InChI:  InChI=1S/C31H40O12/c1-13(2)22(36)27(38)41-26-24-20(14(3)31-25(43-31)23(37)21(30(26,31)6)15-7-8-39-11-15)29(5,17(40-24)10-18(33)34)16-9-19(35)42-28(16,4)12-32/h7-8,11,13,16-17,20-26,32,36-37H,3,9-10,12H2,1-2,4-6H3,(H,33,34)/t16-,17-,20+,21+,22?,23+,24+,25+,26-,28+,29+,30+,31+/m0/s1

Standard InChI Key:  SVDVIGFCUFHHRT-WMHHJCHISA-N

Molecule Features

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

Properties

Molecular Weight: 604.65

Molecular Weight (Monoisotopic): 604.2520

AlogP: 1.56

#Rotatable Bonds: 8

Polar Surface Area: 185.49

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.76

CX Basic pKa:

CX LogP: 0.75

CX LogD: -2.53

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: 2.54

References

1. Luo X, Wu S, Wu D, Ma Y, Qi S.  (2002)  Novel antifeeding limonoids from Dysoxylum hainanense,  58  (39): [10.1016/S0040-4020(02)00944-4]

Source

Source(1):

• Scientific Literature