SCS-C004983
penicimarin I
Pathway: Shikimates and Phenylpropanoids
Superclass: Coumarins
Class: Isocoumarins
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 citrinum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium citrinum
South China Sea
DOI:
10.3390/md14100177
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.2 Da
Threshold ≤ 500
ALogP
1.43
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H14O5
Molecular Weight:
250.2500 Da
SMILES:
COC(=O)CC[C@@H]1Cc2cccc(O)c2C(=O)O1
InChIKey:
DOFCTMZPVWXBQU-SECBINFHSA-N
InChI:
InChI=1S/C13H14O5/c1-17-11(15)6-5-9-7-8-3-2-4-10(14)12(8)13(16)18-9/h2-4,9,14H,5-7H2,1H3/t9-/m1/s1
Calculated Properties
ALogP:
1.427 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3846 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004983
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Coumarins
NPClassifier Class:
Isocoumarins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.