ID: ALA2269407

Max Phase: Preclinical

Molecular Formula: C31H40O14

Molecular Weight: 636.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@@H]([C@]2(C)[C@H]3CC(=O)O[C@@]3(C)CO[C@@H]2CC(=O)O)[C@@H](O)[C@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@H](C3=CC(O)OC3=O)[C@@H](O)[C@H]3O[C@]132

Standard InChI:  InChI=1S/C31H40O14/c1-11(2)21(36)27(40)43-24-22(37)19(29(5)14-8-18(35)44-28(14,4)10-41-15(29)9-16(32)33)12(3)31-25(45-31)23(38)20(30(24,31)6)13-7-17(34)42-26(13)39/h7,11,14-15,17,19-25,34,36-38H,3,8-10H2,1-2,4-6H3,(H,32,33)/t14-,15+,17?,19+,20+,21?,22+,23+,24-,25+,28-,29+,30+,31+/m0/s1

Standard InChI Key:  CKKFORIITZHPHJ-CRMBSYPDSA-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: 636.65

Molecular Weight (Monoisotopic): 636.2418

AlogP: -0.40

#Rotatable Bonds: 7

Polar Surface Area: 218.88

Molecular Species: ACID

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.94

CX Basic pKa:

CX LogP: -0.31

CX LogD: -3.51

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: 2.50

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