ID: ALA495669

Max Phase: Preclinical

Molecular Formula: C20H20O6

Molecular Weight: 356.37

Molecule Type: Small molecule

Representations

Synonyms (1): Arugosins H
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)c(O)c2C=O)c1O

Standard InChI:  InChI=1S/C20H20O6/c1-10(2)4-5-12-6-7-14(22)17(19(12)25)20(26)16-13(9-21)18(24)11(3)8-15(16)23/h4,6-9,22-25H,5H2,1-3H3

Standard InChI Key:  CZDJEEIZTUDKDU-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: 356.37

Molecular Weight (Monoisotopic): 356.1260

AlogP: 3.37

#Rotatable Bonds: 5

Polar Surface Area: 115.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.70

CX Basic pKa:

CX LogP: 6.77

CX LogD: 5.72

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.28

Np Likeness Score: 1.57

References

1. Kralj A, Kehraus S, Krick A, Eguereva E, Kelter G, Maurer M, Wortmann A, Fiebig HH, König GM..  (2006)  Arugosins G and H: prenylated polyketides from the marine-derived fungus Emericellanidulans var. acristata.,  69  (7): [PMID:16872131] [10.1021/np050454f]

Source

Source(1):

• Scientific Literature