ID: ALA1642040

Max Phase: Preclinical

Molecular Formula: C31H48O4

Molecular Weight: 484.72

Molecule Type: Small molecule

Representations

Synonyms (1): Dysoxyhainic Acid G
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OC

Standard InChI:  InChI=1S/C31H48O4/c1-20(2)21-11-14-31(7)24(29(21,5)13-12-25(32)35-8)10-9-22-23-19-28(4,26(33)34)16-15-27(23,3)17-18-30(22,31)6/h9,21,23-24H,1,10-19H2,2-8H3,(H,33,34)/t21-,23-,24+,27+,28-,29-,30+,31+/m0/s1

Standard InChI Key:  VFFRFMZAODQWSW-HTHQHRERSA-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: 484.72

Molecular Weight (Monoisotopic): 484.3553

AlogP: 7.58

#Rotatable Bonds: 5

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.62

CX Basic pKa:

CX LogP: 6.91

CX LogD: 4.20

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: 3.01

References

1. He XF, Wang XN, Yin S, Dong L, Yue JM..  (2011)  Ring A-seco triterpenoids with antibacterial activity from Dysoxylum hainanense.,  21  (1): [PMID:21131198] [10.1016/j.bmcl.2010.11.057]

Source

Source(1):

• Scientific Literature