3-O-methylfunicone

ID: ALA3593571

Chembl Id: CHEMBL3593571

PubChem CID: 10548301

Max Phase: Preclinical

Molecular Formula: C20H20O8

Molecular Weight: 388.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC

Standard InChI:  InChI=1S/C20H20O8/c1-6-7-14-19(26-4)18(22)13(10-28-14)17(21)16-12(20(23)27-5)8-11(24-2)9-15(16)25-3/h6-10H,1-5H3/b7-6+

Standard InChI Key:  WGLRJONCGNNMKL-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA3593571

   3-O-methylfunicone

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: 388.37

Molecular Weight (Monoisotopic): 388.1158

AlogP: 2.72

#Rotatable Bonds: 7

Polar Surface Area: 101.27

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: 0.58

References

1. Liu Y, Yang Q, Xia G, Huang H, Li H, Ma L, Lu Y, He L, Xia X, She Z..  (2015)  Polyketides with α-Glucosidase Inhibitory Activity from a Mangrove Endophytic Fungus, Penicillium sp. HN29-3B1.,  78  (8): [PMID:26230970] [10.1021/np500885f]

2. Korzhnev DM, Hadden MK..  (2016)  Targeting the Translesion Synthesis Pathway for the Development of Anti-Cancer Chemotherapeutics.,  59  (20): [PMID:27362876] [10.1021/acs.jmedchem.6b00596]

Source

Source(1):

• Scientific Literature