ID: ALA220486

Max Phase: Preclinical

Molecular Formula: C16H10O7

Molecular Weight: 314.25

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  Cc1cc(O)cc2c1C(=O)Oc1cc3c(c(O)c1O2)C(=O)OC3

Standard InChI:  InChI=1S/C16H10O7/c1-6-2-8(17)4-9-11(6)16(20)23-10-3-7-5-21-15(19)12(7)13(18)14(10)22-9/h2-4,17-18H,5H2,1H3

Standard InChI Key:  LPUOVEFMUOQBFV-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: 314.25

Molecular Weight (Monoisotopic): 314.0427

AlogP: 2.40

#Rotatable Bonds: 0

Polar Surface Area: 102.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.89

CX Basic pKa:

CX LogP: 3.07

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: 1.75

References

1. Millot M, Tomasi S, Articus K, Rouaud I, Bernard A, Boustie J..  (2007)  Metabolites from the Lichen Ochrolechia parella growing under two different heliotropic conditions.,  70  (2): [PMID:17256903] [10.1021/np060561p]

2. Talapatra SK, Rath O, Clayton E, Tomasi S, Kozielski F..  (2016)  Depsidones from Lichens as Natural Product Inhibitors of M-Phase Phosphoprotein 1, a Human Kinesin Required for Cytokinesis.,  79  (6): [PMID:27300079] [10.1021/acs.jnatprod.5b00962]

Source

Source(1):

• Scientific Literature