Dysoxyhainic acid H

ID: ALA1642041

Chembl Id: CHEMBL1642041

PubChem CID: 50942506

Max Phase: Preclinical

Molecular Formula: C30H50O3

Molecular Weight: 458.73

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Dysoxyhainic Acid H | Dysoxyhainic Acid H|CHEMBL1642041

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H](C(C)(C)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O

Standard InChI:  InChI=1S/C30H50O3/c1-19(2)20-12-16-30(8)23(28(20,6)15-13-24(31)32)10-9-22-25-21(26(3,4)33)11-14-27(25,5)17-18-29(22,30)7/h20-23,25,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22+,23+,25+,27+,28-,29+,30+/m0/s1

Standard InChI Key:  OJFLQTYBOGSXCL-FBJARBBYSA-N

Alternative Forms

1. Parent:

   

   ALA1642041

   DYSOXYHAINIC ACID H

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

Calculated Properties

Molecular Weight: 458.73

Molecular Weight (Monoisotopic): 458.3760

AlogP: 7.48

#Rotatable Bonds: 5

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: 4.90

CX Basic pKa:

CX LogP: 6.57

CX LogD: 4.11

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: 2.86

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