ID: ALA4641268

Max Phase: Preclinical

Molecular Formula: C22H28O6

Molecular Weight: 388.46

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)CCC=C(C)C

Standard InChI:  InChI=1S/C22H28O6/c1-13(2)6-5-7-14(3)8-9-16-12-17(10-11-18(16)23)28-22-21(26)20(25)19(24)15(4)27-22/h6,10-12,15,19-26H,3,5,7H2,1-2,4H3/t15-,19-,20+,21+,22-/m0/s1

Standard InChI Key:  NRDCSLAQSOIIRI-RMGTVLPZSA-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: 388.46

Molecular Weight (Monoisotopic): 388.1886

AlogP: 2.25

#Rotatable Bonds: 5

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: 3.18

CX LogD: 3.17

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: 2.03

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