ID: ALA1087295

Max Phase: Preclinical

Molecular Formula: C18H12O7

Molecular Weight: 340.29

Molecule Type: Small molecule

Representations

Synonyms (1): Papilistatin
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cccc2c1cc(C(=O)O)c1c(C(=O)O)cc3c(c12)OCO3

Standard InChI:  InChI=1S/C18H12O7/c1-23-12-4-2-3-8-9(12)5-10(17(19)20)14-11(18(21)22)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22)

Standard InChI Key:  KTEBZKXXNMHJFH-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: 340.29

Molecular Weight (Monoisotopic): 340.0583

AlogP: 3.13

#Rotatable Bonds: 3

Polar Surface Area: 102.29

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.10

CX Basic pKa:

CX LogP: 2.73

CX LogD: -3.99

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: 0.74

References

1. Pettit GR, Ye Q, Herald DL, Hogan F, Pettit RK..  (2010)  Antineoplastic agents. 573. isolation and structure of papilistatin from the papilionid butterfly Byasa polyeuctes termessa.,  73  (2): [PMID:20085286] [10.1021/np9004689]

Source

Source(1):

• Scientific Literature