ID: ALA1336025

Max Phase: Preclinical

Molecular Formula: C25H24O11

Molecular Weight: 500.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Oc1cc(OC(C)=O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)C(OC(C)=O)C2

Standard InChI:  InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3

Standard InChI Key:  BKYWAYNSDFXIPL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 500.46

Molecular Weight (Monoisotopic): 500.1319

AlogP: 3.00

#Rotatable Bonds: 6

Polar Surface Area: 140.73

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.88

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: 1.21

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Veluri R, Weir TL, Bais HP, Stermitz FR, Vivanco JM..  (2004)  Phytotoxic and antimicrobial activities of catechin derivatives.,  52  (5): [PMID:14995101] [10.1021/jf040453d]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays