SCS-C005608
p-terphenyls 6′-O-desmethylterphenyllin
Pathway: Shikimates and Phenylpropanoids
Superclass: Terphenyls
Class: p-Terphenyls
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Penicillium chermesinum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium chermesinum
Guangdong coast
DOI:
10.1021/np100889v
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
324.3 Da
Threshold ≤ 500
ALogP
3.85
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H16O5
Molecular Weight:
324.3320 Da
SMILES:
COc1c(-c2ccc(O)cc2)cc(O)c(-c2ccc(O)cc2)c1O
InChIKey:
ZMEOGHAIJYBVMI-UHFFFAOYSA-N
InChI:
InChI=1S/C19H16O5/c1-24-19-15(11-2-6-13(20)7-3-11)10-16(22)17(18(19)23)12-4-8-14(21)9-5-12/h2-10,20-23H,1H3
Calculated Properties
ALogP:
3.852 lipophilicity
TPSA:
90.15 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.0526 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005608
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Terphenyls
NPClassifier Class:
p-Terphenyls
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.