ID: ALA5272674

Max Phase: Preclinical

Molecular Formula: C23H26O10

Molecular Weight: 462.45

Representations

Canonical SMILES:  COc1ccc2c(c1OC)O[C@H]1c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21

Standard InChI:  InChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13-,16+,17+,18-,19+,20-,23-/m0/s1

Standard InChI Key:  PCIXSTFFMHVOMF-GRMUWKHDSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 462.45

Molecular Weight (Monoisotopic): 462.1526

AlogP: 0.49

#Rotatable Bonds: 5

Polar Surface Area: 136.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa:

CX LogP: 0.08

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: 2.23

References

1. Selvam C, Jordan BC, Prakash S, Mutisya D, Thilagavathi R..  (2017)  Pterocarpan scaffold: A natural lead molecule with diverse pharmacological properties.,  128  [PMID:28189086] [10.1016/j.ejmech.2017.01.023]

Source

Source(1):

• Scientific Literature