ergosta-7,22-dien-3-one

ID: ALA516711

Chembl Id: CHEMBL516711

Cas Number: 32507-77-0

PubChem CID: 6436804

Max Phase: Preclinical

Molecular Formula: C28H44O

Molecular Weight: 396.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-21,24-26H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21?,24+,25-,26-,27-,28+/m0/s1

Standard InChI Key:  AHWOEMBXZXGDBQ-MERCMEHUSA-N

Alternative Forms

1. Parent:

   

   ALA516711

   ERGOSTA-7,22-DIEN-3-ONE

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

Calculated Properties

Molecular Weight: 396.66

Molecular Weight (Monoisotopic): 396.3392

AlogP: 7.62

#Rotatable Bonds: 4

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.25

CX LogD: 7.25

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: 2.84

References

1. Niedermeyer TH, Lindequist U, Mentel R, Gördes D, Schmidt E, Thurow K, Lalk M..  (2005)  Antiviral Terpenoid Constituents of Ganoderma pfeifferi.,  68  (12): [PMID:16378363] [10.1021/np0501886]

2. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

Source

Source(1):

• Scientific Literature