ID: ALA1081907

Max Phase: Preclinical

Molecular Formula: C15H12O8

Molecular Weight: 320.25

Molecule Type: Small molecule

Representations

Synonyms (1): Alternarian Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(O)c(C(=O)O)c(-c2c(C)cc(C(=O)O)oc2=O)c1

Standard InChI:  InChI=1S/C15H12O8/c1-6-3-10(13(17)18)23-15(21)11(6)8-4-7(22-2)5-9(16)12(8)14(19)20/h3-5,16H,1-2H3,(H,17,18)(H,19,20)

Standard InChI Key:  DTWGKAWUEOJXKI-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: 320.25

Molecular Weight (Monoisotopic): 320.0532

AlogP: 1.73

#Rotatable Bonds: 4

Polar Surface Area: 134.27

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.16

CX Basic pKa:

CX LogP: 2.13

CX LogD: -4.89

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: 0.89

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