ID: ALA5267179

Max Phase: Preclinical

Molecular Formula: C21H30O3

Molecular Weight: 330.47

Representations

Canonical SMILES:  CC(=O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h11,13,15-18,23H,4-10H2,1-3H3/t13-,15-,16+,17+,18-,20-,21-/m1/s1

Standard InChI Key:  ITQQYFJOUPZZSQ-RNXNTLDPSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 330.47

Molecular Weight (Monoisotopic): 330.2195

AlogP: 3.69

#Rotatable Bonds: 1

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: 2.74

References

1. Yi M, Lin S, Zhang B, Jin H, Ding L..  (2020)  Antiviral potential of natural products from marine microbes.,  207  [PMID:32937282] [10.1016/j.ejmech.2020.112790]

Source

Source(1):

• Scientific Literature