ID: ALA3286881

Max Phase: Preclinical

Molecular Formula: C30H48O5

Molecular Weight: 488.71

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H48O5/c1-18(20(3)17-35-21(4)31)7-8-19(2)24-9-10-25-23-15-27(33)30(34)16-22(32)11-14-29(30,6)26(23)12-13-28(24,25)5/h7-8,18-20,22-26,32,34H,9-17H2,1-6H3/b8-7+/t18-,19-,20-,22+,23+,24-,25+,26+,28-,29-,30+/m1/s1

Standard InChI Key:  KTFQTQFVKTUBKY-MSIGQANQSA-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: 488.71

Molecular Weight (Monoisotopic): 488.3502

AlogP: 5.33

#Rotatable Bonds: 6

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.61

CX Basic pKa:

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: 2.78

References

1. Cao F, Shao CL, Chen M, Zhang MQ, Xu KX, Meng H, Wang CY..  (2014)  Antiviral C-25 epimers of 26-acetoxy steroids from the South China Sea gorgonian Echinogorgia rebekka.,  77  (6): [PMID:24882250] [10.1021/np500252q]

Source

Source(1):

• Scientific Literature