SCS-C001828
penipacid A
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
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
250.3 Da
Threshold ≤ 500
ALogP
1.99
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H18N2O3
Molecular Weight:
250.2900 Da
SMILES:
CC(=NCC(C)(C)O)Nc1ccccc1C(=O)O
InChIKey:
CKZIANKHOZUABY-UHFFFAOYSA-N
InChI:
InChI=1S/C13H18N2O3/c1-9(14-8-13(2,3)18)15-11-7-5-4-6-10(11)12(16)17/h4-7,18H,8H2,1-3H3,(H,14,15)(H,16,17)
Calculated Properties
ALogP:
1.986 lipophilicity
TPSA:
81.92 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3846 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001828
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Anthranilic acid alkaloids
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.