ID: ALA556102

Max Phase: Preclinical

Molecular Formula: C24H34O8

Molecular Weight: 450.53

Molecule Type: Small molecule

Representations

Synonyms (1): durumolide G
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@@](O)(COC(C)=O)CC/C=C(\C)CC/C=C(\C)[C@H]2O

Standard InChI:  InChI=1S/C24H34O8/c1-14-8-6-10-15(2)21(27)22-19(16(3)23(28)32-22)12-20(31-18(5)26)24(29,11-7-9-14)13-30-17(4)25/h9-10,19-22,27,29H,3,6-8,11-13H2,1-2,4-5H3/b14-9+,15-10+/t19-,20+,21-,22-,24+/m1/s1

Standard InChI Key:  KOXLNTVHCAHJPE-AVGSJBJPSA-N

Molecule Features

Natural Product: No

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: 450.53

Molecular Weight (Monoisotopic): 450.2254

AlogP: 2.53

#Rotatable Bonds: 3

Polar Surface Area: 119.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.91

CX Basic pKa:

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: 3.01

References

1. Cheng SY, Wen ZH, Wang SK, Chiou SF, Hsu CH, Dai CF, Duh CY..  (2009)  Anti-inflammatory cembranolides from the soft coral Lobophytum durum.,  17  (11): [PMID:19433363] [10.1016/j.bmc.2009.04.053]

Source

Source(1):

• Scientific Literature