Pongapin

ID: ALA577397

Chembl Id: CHEMBL577397

Cas Number: 481-99-2

PubChem CID: 3083586

Max Phase: Preclinical

Molecular Formula: C19H12O6

Molecular Weight: 336.30

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Pongapin | Pongapin|481-99-2|4H-Furo(2,3-h)-1-benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-3-methoxy-|CHEMBL577397|SCHEMBL17554011|DTXSID80197422|BDBM50548260|LMPK12111562|2-(benzo[d][1,3]dioxol-5-yl)-3-methoxy-4h-furo[2,3-h]chromen-4-one

Canonical SMILES:  COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O

Standard InChI:  InChI=1S/C19H12O6/c1-21-19-16(20)12-3-5-13-11(6-7-22-13)18(12)25-17(19)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3

Standard InChI Key:  IGFBIJDAWSAJIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA577397

   PONGAPIN

Molecule Features

Natural Product: Yes

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: 336.30

Molecular Weight (Monoisotopic): 336.0634

AlogP: 3.94

#Rotatable Bonds: 2

Polar Surface Area: 71.04

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: 0.90

References

1. Ranga Rao R, Tiwari AK, Prabhakar Reddy P, Suresh Babu K, Ali AZ, Madhusudana K, Madhusudana Rao J..  (2009)  New furanoflavanoids, intestinal alpha-glucosidase inhibitory and free-radical (DPPH) scavenging, activity from antihyperglycemic root extract of Derris indica (Lam.).,  17  (14): [PMID:19515570] [10.1016/j.bmc.2009.05.051]

2. Li J, Jiang Z, Li X, Hou Y, Liu F, Li N, Liu X, Yang L..  (2014)  Natural therapeutic agents for neurodegenerative diseases from a traditional herbal medicine Pongamia pinnata (L.) Pierre.,  25  (1): [PMID:25466192] [10.1016/j.bmcl.2014.11.015]

3. Sharma R,Williams IS,Gatchie L,Sonawane VR,Chaudhuri B,Bharate SB.  (2018)  Furanoflavones pongapin and lanceolatin B blocks the cell cycle and induce senescence in CYP1A1-overexpressing breast cancer cells.,  26  (23-24): [PMID:30448188] [10.1016/j.bmc.2018.11.013]

Source

Source(1):

• Scientific Literature