SCS-C007336
Sclerotinin A
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
Phomopsis sp.
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
NA
South China Sea
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.3 Da
Threshold ≤ 500
ALogP
1.70
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H16O5
Molecular Weight:
252.2660 Da
SMILES:
Cc1c(O)c(C)c2c(c1O)C(=O)OC(C)(O)C2C
InChIKey:
YSDPAFVPAPFTJW-UHFFFAOYSA-N
InChI:
InChI=1S/C13H16O5/c1-5-8-7(3)13(4,17)18-12(16)9(8)11(15)6(2)10(5)14/h7,14-15,17H,1-4H3
Calculated Properties
ALogP:
1.697 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4615 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007336
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.