Gancaonin A

ID: ALA4453259

Chembl Id: CHEMBL4453259

Cas Number: 27762-99-8

PubChem CID: 5317478

Max Phase: Preclinical

Molecular Formula: C21H20O5

Molecular Weight: 352.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)cc1

Standard InChI:  InChI=1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18-19(20(15)23)21(24)16(11-26-18)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3

Standard InChI Key:  JQNSUDIGIIGIOL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453259

   Gancaonin A

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 352.39

Molecular Weight (Monoisotopic): 352.1311

AlogP: 4.39

#Rotatable Bonds: 4

Polar Surface Area: 79.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.36

CX Basic pKa:

CX LogP: 4.95

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: 1.59

References

1. Lee HW, Ryu HW, Kang MG, Park D, Oh SR, Kim H..  (2016)  Potent selective monoamine oxidase B inhibition by maackiain, a pterocarpan from the roots of Sophora flavescens.,  26  (19): [PMID:27575476] [10.1016/j.bmcl.2016.08.044]

Source

Source(1):

• Scientific Literature