ID: ALA557212

Max Phase: Preclinical

Molecular Formula: C20H28O4

Molecular Weight: 332.44

Molecule Type: Small molecule

Representations

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

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

Standard InChI:  InChI=1S/C20H28O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8-9,15-18,21H,3,5-7,10-11H2,1-2,4H3/b12-8+,13-9+/t15-,16-,17-,18-,20-/m1/s1

Standard InChI Key:  HVJGVUTXXJGUKC-CZAZWBCNSA-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: 332.44

Molecular Weight (Monoisotopic): 332.1988

AlogP: 3.46

#Rotatable Bonds: 0

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.58

CX Basic pKa:

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.32

Np Likeness Score: 3.76

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