ID: ALA4643085

Max Phase: Preclinical

Molecular Formula: C21H26O2

Molecular Weight: 310.44

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C#Cc1cc(O)ccc1O)CC/C=C(\C)CCC=C(C)C

Standard InChI:  InChI=1S/C21H26O2/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-15-20(22)13-14-21(19)23/h7,9,13-15,22-23H,4-6,8,10H2,1-3H3/b17-9+

Standard InChI Key:  WXUBHLFYGYMBEU-RQZCQDPDSA-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: 310.44

Molecular Weight (Monoisotopic): 310.1933

AlogP: 5.48

#Rotatable Bonds: 6

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.28

CX Basic pKa:

CX LogP: 6.06

CX LogD: 6.05

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.41

Np Likeness Score: 1.83

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