3-O-Acetyldiorcinol

ID: ALA2332162

Chembl Id: CHEMBL2332162

PubChem CID: 71665373

Max Phase: Preclinical

Molecular Formula: C16H16O4

Molecular Weight: 272.30

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-O-Acetyldiorcinol | 3-O-Acetyldiorcinol|CHEMBL2332162

Canonical SMILES:  CC(=O)Oc1cc(C)cc(Oc2cc(C)cc(O)c2)c1

Standard InChI:  InChI=1S/C16H16O4/c1-10-4-13(18)8-14(5-10)20-16-7-11(2)6-15(9-16)19-12(3)17/h4-9,18H,1-3H3

Standard InChI Key:  UJCMPZMRBLESDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2332162

   3-O-Acetyldiorcinol

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 272.30

Molecular Weight (Monoisotopic): 272.1049

AlogP: 3.73

#Rotatable Bonds: 3

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.22

CX Basic pKa: ┄

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: 0.49

References

1. Chen M, Shao CL, Fu XM, Xu RF, Zheng JJ, Zhao DL, She ZG, Wang CY..  (2013)  Bioactive indole alkaloids and phenyl ether derivatives from a marine-derived Aspergillus sp. Fungus.,  76  (4): [PMID:23527875] [10.1021/np300707x]

Source

Source(1):

• Scientific Literature