ID: ALA3127575

Max Phase: Preclinical

Molecular Formula: C19H22O5

Molecular Weight: 330.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC(=O)C[C@H]2C(=O)[C@@H]3[C@@H]4C(=C[C@@H]12)C(=O)O[C@@H]4C[C@]3(C)O

Standard InChI:  InChI=1S/C19H22O5/c1-8(2)10-4-9(20)5-12-11(10)6-13-15-14(24-18(13)22)7-19(3,23)16(15)17(12)21/h6,10-12,14-16,23H,1,4-5,7H2,2-3H3/t10-,11-,12+,14+,15+,16-,19-/m0/s1

Standard InChI Key:  YJJAMYDPWUFEHG-LSEBWTMBSA-N

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

Properties

Molecular Weight: 330.38

Molecular Weight (Monoisotopic): 330.1467

AlogP: 1.60

#Rotatable Bonds: 1

Polar Surface Area: 80.67

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: 1.13

CX LogD: 1.13

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: 2.61

References

1. Cheng SY, Shih NL, Chuang CT, Chiou SF, Yang CN, Wang SK, Duh CY..  (2014)  Sinugyrosanolide A, an unprecedented C-4 norcembranoid, from the Formosan soft coral Sinularia gyrosa.,  24  (6): [PMID:24529868] [10.1016/j.bmcl.2014.01.073]

Source

Source(1):

• Scientific Literature