ID: ALA560157

Max Phase: Preclinical

Molecular Formula: C20H26O5

Molecular Weight: 346.42

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C=C1C(=O)O[C@H]2C(=O)/C(C)=C/CC/C(C)=C/CC[C@@]3(CO)O[C@@H]3C[C@H]12

Standard InChI:  InChI=1S/C20H26O5/c1-12-6-4-8-13(2)17(22)18-15(14(3)19(23)24-18)10-16-20(11-21,25-16)9-5-7-12/h7-8,15-16,18,21H,3-6,9-11H2,1-2H3/b12-7+,13-8+/t15-,16-,18-,20+/m1/s1

Standard InChI Key:  JPIGOPYINYLNIZ-KMKNQKDISA-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: 346.42

Molecular Weight (Monoisotopic): 346.1780

AlogP: 2.64

#Rotatable Bonds: 1

Polar Surface Area: 76.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.34

Np Likeness Score: 3.22

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