SCS-C003003
coryoctalactone D
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthoquinones
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
Corynespora cassiicola
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Corynesporascaceae
Genus
Corynespora
Species
Corynespora cassiicola
Hainan Island
DOI:
10.1016/j.tetlet.2013.09.112
· Tetrahedron Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.2 Da
Threshold ≤ 500
ALogP
1.28
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H10O5
Molecular Weight:
234.2070 Da
SMILES:
C/C1=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey:
MLSBKFMXVFXFIR-KXFIGUGUSA-N
InChI:
InChI=1S/C12H10O5/c1-6-2-9(14)12-7(4-11(16)17-6)3-8(13)5-10(12)15/h2-3,5,13,15H,4H2,1H3/b6-2-
Calculated Properties
ALogP:
1.284 lipophilicity
TPSA:
83.83 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003003
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthoquinones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.