ID: ALA2269405

Max Phase: Preclinical

Molecular Formula: C38H54O17

Molecular Weight: 782.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1[C@H]2C(=C3[C@H](O)[C@H](O)[C@@H](c4ccoc4)[C@]3(C)[C@H]1OC(=O)C(O)C(C)C)COC(=O)C[C@@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@@H](CC(=O)O)C(C)(O)CO

Standard InChI:  InChI=1S/C38H54O17/c1-16(2)28(44)34(48)54-22-12-24(43)52-14-20-26-31(47)30(46)25(19-9-10-51-13-19)38(26,8)33(55-35(49)29(45)17(3)4)32(53-18(5)40)27(20)37(22,7)21(11-23(41)42)36(6,50)15-39/h9-10,13,16-17,21-22,25,27-33,39,44-47,50H,11-12,14-15H2,1-8H3,(H,41,42)/t21-,22+,25+,27+,28?,29?,30+,31-,32+,33-,36?,37+,38-/m0/s1

Standard InChI Key:  MHRRSKWTZITKSU-YACWSAMRSA-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: 782.83

Molecular Weight (Monoisotopic): 782.3361

AlogP: 0.61

#Rotatable Bonds: 13

Polar Surface Area: 277.02

Molecular Species: ACID

HBA: 16

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.84

CX Basic pKa:

CX LogP: -0.59

CX LogD: -3.83

Aromatic Rings: 1

Heavy Atoms: 55

QED Weighted: 0.08

Np Likeness Score: 1.80

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