ID: ALA4637756

Max Phase: Preclinical

Molecular Formula: C27H36O6

Molecular Weight: 456.58

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)CCC=C(C)C

Standard InChI:  InChI=1S/C27H36O6/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-21-16-22(14-15-23(21)28)33-27-26(31)25(30)24(29)20(5)32-27/h8,10,14-16,20,24-31H,4,6-7,9,11H2,1-3,5H3/b18-10+/t20-,24-,25+,26+,27-/m0/s1

Standard InChI Key:  UOHFQHIBGIMLQJ-DASSSYLXSA-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: 456.58

Molecular Weight (Monoisotopic): 456.2512

AlogP: 3.98

#Rotatable Bonds: 8

Polar Surface Area: 99.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.28

CX Basic pKa:

CX LogP: 4.84

CX LogD: 4.83

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: 2.04

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