ID: ALA1079563

Max Phase: Preclinical

Molecular Formula: C20H12O7

Molecular Weight: 364.31

Molecule Type: Small molecule

Representations

Synonyms (1): xanalteric acid II
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1C=Cc2c3c4c(c(O)ccc4c4ccc(O)c1c24)OC(O)(C(=O)O)C3

Standard InChI:  InChI=1S/C20H12O7/c21-12-4-1-8-9-3-6-14(23)18-16(9)11(7-20(26,27-18)19(24)25)10-2-5-13(22)17(12)15(8)10/h1-6,21,23,26H,7H2,(H,24,25)

Standard InChI Key:  XVJPOZBUOYPLTL-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: 364.31

Molecular Weight (Monoisotopic): 364.0583

AlogP: 2.32

#Rotatable Bonds: 1

Polar Surface Area: 124.29

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.80

CX Basic pKa:

CX LogP: 3.24

CX LogD: -0.28

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: 2.00

References

1. Kjer J, Wray V, Edrada-Ebel R, Ebel R, Pretsch A, Lin W, Proksch P..  (2009)  Xanalteric acids I and II and related phenolic compounds from an endophytic Alternaria sp. isolated from the mangrove plant Sonneratia alba.,  72  (11): [PMID:19835393] [10.1021/np900417g]

Source

Source(1):

• Scientific Literature