ID: ALA4644735

Max Phase: Preclinical

Molecular Formula: C27H34O8

Molecular Weight: 486.56

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C#Cc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O)CC/C=C(\C)CC/C=C(\C)C(=O)O

Standard InChI:  InChI=1S/C27H34O8/c1-16(9-6-10-18(3)26(32)33)7-5-8-17(2)11-12-20-15-21(13-14-22(20)28)35-27-25(31)24(30)23(29)19(4)34-27/h7,10,13-15,19,23-25,27-31H,2,5-6,8-9H2,1,3-4H3,(H,32,33)/b16-7+,18-10+/t19-,23-,24+,25+,27-/m0/s1

Standard InChI Key:  TUIHVKXTFHEDJH-JLOQYJDQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 486.56

Molecular Weight (Monoisotopic): 486.2254

AlogP: 3.04

#Rotatable Bonds: 9

Polar Surface Area: 136.68

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.87

CX Basic pKa:

CX LogP: 4.03

CX LogD: 1.53

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.20

Np Likeness Score: 2.09

References

1. Wang J, Liang Z, Li K, Yang B, Liu Y, Fang W, Tang L, Zhou X..  (2020)  Ene-yne Hydroquinones from a Marine-derived Strain of the Fungus Pestalotiopsis neglecta with Effects on Liver X Receptor Alpha.,  83  (4): [PMID:32283019] [10.1021/acs.jnatprod.0c00050]

Source

Source(1):

• Scientific Literature