SCS-C004879
5,5′-dimethoxybiphenyl-2,2′-diol
Pathway: Shikimates and Phenylpropanoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Phomopsis longicolla
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
Phomopsis longicolla
South China Sea
DOI:
10.1080/14786419.2017.1300799
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
246.3 Da
Threshold ≤ 500
ALogP
2.78
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H14O4
Molecular Weight:
246.2620 Da
SMILES:
COc1ccc(O)c(-c2cc(OC)ccc2O)c1
InChIKey:
ZOTPRNGZOCVFQN-UHFFFAOYSA-N
InChI:
InChI=1S/C14H14O4/c1-17-9-3-5-13(15)11(7-9)12-8-10(18-2)4-6-14(12)16/h3-8,15-16H,1-2H3
Calculated Properties
ALogP:
2.782 lipophilicity
TPSA:
58.92 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004879
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.