SCS-C008103
6-methoxy-8-hydroxy-3-methylisocoumarin
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
Curvularia lunata
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Curvularia
Species
Curvularia lunata
South China Sea
DOI:
10.1002/mrc.70014
· Magnetic Resonance in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
206.2 Da
Threshold ≤ 500
ALogP
1.82
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H10O4
Molecular Weight:
206.1970 Da
SMILES:
COc1cc(O)c2c(=O)oc(C)cc2c1
InChIKey:
BZMCHKXIXROMSY-UHFFFAOYSA-N
InChI:
InChI=1S/C11H10O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h3-5,12H,1-2H3
Calculated Properties
ALogP:
1.816 lipophilicity
TPSA:
59.67 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008103
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.