ID: ALA3286880

Max Phase: Preclinical

Molecular Formula: C29H46O5

Molecular Weight: 474.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@@H](C)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/C29H46O5/c1-18(17-34-20(3)30)7-6-8-19(2)23-9-10-24-22-15-26(32)29(33)16-21(31)11-14-28(29,5)25(22)12-13-27(23,24)4/h6,8,18-19,21-25,31,33H,7,9-17H2,1-5H3/b8-6+/t18-,19+,21-,22-,23+,24-,25-,27+,28+,29-/m0/s1

Standard InChI Key:  LEAIESUBFCNPEO-CSQDWTLISA-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: 474.68

Molecular Weight (Monoisotopic): 474.3345

AlogP: 5.08

#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: 4.50

CX LogD: 4.50

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: 2.92

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