ID: ALA464701

Max Phase: Preclinical

Molecular Formula: C18H16O7

Molecular Weight: 344.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2cc(=O)c3ccc(OC)c(O)c3o2)cc(O)c1OC

Standard InChI:  InChI=1S/C18H16O7/c1-22-13-5-4-10-11(19)8-14(25-17(10)16(13)21)9-6-12(20)18(24-3)15(7-9)23-2/h4-8,20-21H,1-3H3

Standard InChI Key:  RHXKHTYRDAJUEZ-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: 344.32

Molecular Weight (Monoisotopic): 344.0896

AlogP: 2.90

#Rotatable Bonds: 4

Polar Surface Area: 98.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.49

CX Basic pKa:

CX LogP: 1.89

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: 1.21

References

1. Kaneda N, Pezzuto JM, Soejarto DD, Kinghorn AD, Farnsworth NR, Santisuk T, Tuchinda P, Udchachon J, Reutrakul V..  (1991)  Plant anticancer agents, XLVIII. New cytotoxic flavonoids from Muntingia calabura roots.,  54  (1): [PMID:2045815] [10.1021/np50073a019]

Source

Source(1):

• Scientific Literature