ID: ALA1642042

Max Phase: Preclinical

Molecular Formula: C30H50O3

Molecular Weight: 458.73

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C30H50O3/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/h9,21-23,33H,10-19H2,1-8H3,(H,31,32)/t21-,22-,23+,27+,28-,29+,30+/m0/s1

Standard InChI Key:  VPHICJIOOFDSDE-CFYIDONUSA-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: 458.73

Molecular Weight (Monoisotopic): 458.3760

AlogP: 7.62

#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: 4.79

CX Basic pKa:

CX LogP: 6.53

CX LogD: 3.96

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: 3.14

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