Dysoxyhainic acid F

ID: ALA1642039

Chembl Id: CHEMBL1642039

PubChem CID: 53316504

Max Phase: Preclinical

Molecular Formula: C29H44O6

Molecular Weight: 488.67

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Dysoxyhainic Acid F | Dysoxyhainic Acid F|CHEMBL1642039

Canonical SMILES:  CC(C)(C(=O)O)[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)C(=O)O

Standard InChI:  InChI=1S/C29H44O6/c1-24(2,21(30)31)19-10-11-28(6)20(29(19,7)23(34)35)9-8-17-18-16-26(4,22(32)33)13-12-25(18,3)14-15-27(17,28)5/h8,18-20H,9-16H2,1-7H3,(H,30,31)(H,32,33)(H,34,35)/t18-,19-,20-,25+,26-,27+,28+,29-/m0/s1

Standard InChI Key:  KOBANWAAKSSVAC-FCINTTPOSA-N

Alternative Forms

1. Parent:

   

   ALA1642039

   DYSOXYHAINIC ACID F

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: 488.67

Molecular Weight (Monoisotopic): 488.3138

AlogP: 6.25

#Rotatable Bonds: 4

Polar Surface Area: 111.90

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.06

CX Basic pKa:

CX LogP: 6.23

CX LogD: -2.03

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: 2.66

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