SCS-C001831
penipacid D
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Shikimic acids and derivatives | Simple phenolic acids
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 paneum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium paneum
South China Sea
DOI:
10.3390/md11083068
· Marine Drugs
Penicillium paneum SD-44
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium paneum
South China Sea
DOI:
10.3390/md20060339
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.2 Da
Threshold ≤ 500
ALogP
1.79
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:
C11H12N2O4
Molecular Weight:
236.2200 Da
SMILES:
COC(=O)NC(C)=Nc1ccccc1C(=O)O
InChIKey:
WBQMTFZNFSVOPV-UHFFFAOYSA-N
InChI:
InChI=1S/C11H12N2O4/c1-7(13-11(16)17-2)12-9-6-4-3-5-8(9)10(14)15/h3-6H,1-2H3,(H,14,15)(H,12,13,16)
Calculated Properties
ALogP:
1.791 lipophilicity
TPSA:
87.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001831
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Shikimic acids and derivatives
Simple phenolic acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.