ganoderol A

ID: ALA463773

Chembl Id: CHEMBL463773

Cas Number: 104700-97-2

PubChem CID: 13934284

Max Phase: Preclinical

Molecular Formula: C30H46O2

Molecular Weight: 438.70

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1

Standard InChI Key:  QWFPQDGDUOGOJF-SPFFTVLFSA-N

Alternative Forms

1. Parent:

   

   ALA463773

   GANODEROL A

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: 438.70

Molecular Weight (Monoisotopic): 438.3498

AlogP: 7.44

#Rotatable Bonds: 5

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.63

CX LogD: 6.63

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: 3.63

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]

Source

Source(1):

• Scientific Literature