ID: ALA1642043

Max Phase: Preclinical

Molecular Formula: C30H48O3

Molecular Weight: 456.71

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C30H48O3/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6,13-12-24(31)32)22(26(3,4)33)11-14-30(23,29)8/h9-10,21-22,33H,11-19H2,1-8H3,(H,31,32)/t21-,22-,27+,28-,29+,30+/m0/s1

Standard InChI Key:  GAWVZHKNUSCPAY-YSFYVZBISA-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: 456.71

Molecular Weight (Monoisotopic): 456.3603

AlogP: 7.54

#Rotatable Bonds: 4

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.76

CX Basic pKa:

CX LogP: 6.12

CX LogD: 3.53

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: 2.77

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