ID: ALA3286883

Max Phase: Preclinical

Molecular Formula: C28H44O5

Molecular Weight: 460.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCC(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/C28H44O5/c1-17(16-33-19(3)29)6-7-18(2)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,5)24(21)11-12-26(22,23)4/h6-7,17-18,20-24,30,32H,8-16H2,1-5H3/b7-6+/t17?,18-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1

Standard InChI Key:  NINJYUUIBJCPFX-QOJHEMPSSA-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: 460.66

Molecular Weight (Monoisotopic): 460.3189

AlogP: 4.69

#Rotatable Bonds: 5

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.61

CX Basic pKa:

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: 2.85

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