ID: ALA1082048

Max Phase: Preclinical

Molecular Formula: C20H12O7

Molecular Weight: 364.31

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  O=C1C=Cc2c3c4c(c(O)ccc4c4ccc(O)c1c24)OC(C(=O)O)C3O

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

Standard InChI Key:  SRAOLIZIJYDHTE-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: 2.49

#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: 3.24

CX Basic pKa:

CX LogP: 2.59

CX LogD: -0.88

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: 1.93

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