(-)-4-demethylcalycopterone

ID: ALA4535436

Chembl Id: CHEMBL4535436

PubChem CID: 155548046

Max Phase: Preclinical

Molecular Formula: C34H32O8

Molecular Weight: 568.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1=C(OC)[C@]2(OC)c3cc(OC)c4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)CC[C@H](c1ccccc1)O4

Standard InChI:  InChI=1S/C34H32O8/c1-36-27-19-24-29(22-15-17-25(40-30(22)27)20-11-7-5-8-12-20)42-34-23(16-18-26(41-34)21-13-9-6-10-14-21)28(35)31(37-2)32(38-3)33(24,34)39-4/h5-14,16,19,25-26H,15,17-18H2,1-4H3/t25-,26-,33-,34-/m1/s1

Standard InChI Key:  PERAFCSLEZZTBB-ODFDAMGESA-N

Alternative Forms

1. Parent:

   

   ALA4535436

   ---

Molecule Features

Natural Product: No

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: 568.62

Molecular Weight (Monoisotopic): 568.2097

AlogP: 5.87

#Rotatable Bonds: 6

Polar Surface Area: 81.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.37

Np Likeness Score: 1.70

References

1. Ren Y, de Blanco EJC, Fuchs JR, Soejarto DD, Burdette JE, Swanson SM, Kinghorn AD..  (2019)  Potential Anticancer Agents Characterized from Selected Tropical Plants.,  82  (3): [PMID:30830783] [10.1021/acs.jnatprod.9b00018]

Source

Source(1):

• Scientific Literature