SCS-C002642
6,8-dihydroxy-3-methoxy-3,7-dimethylisochromene-1,4-dione
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Phthalide derivatives
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Dongzhaigang
DOI:
10.1039/c6np00124f
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.2 Da
Threshold ≤ 500
ALogP
1.12
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H12O6
Molecular Weight:
252.2220 Da
SMILES:
COC1(C)OC(=O)c2c(cc(O)c(C)c2O)C1=O
InChIKey:
ZIZIRWPNVKGOSB-UHFFFAOYSA-N
InChI:
InChI=1S/C12H12O6/c1-5-7(13)4-6-8(9(5)14)11(16)18-12(2,17-3)10(6)15/h4,13-14H,1-3H3
Calculated Properties
ALogP:
1.122 lipophilicity
TPSA:
93.06 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002642
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Phthalide derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.