SCS-C002153
4-methoxy-6-hydroxy-benzofuran-(3H)-one
Pathway: Shikimates and Phenylpropanoids
Superclass: Coumarins
Class: Isocoumarins
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Microsphaeropsis sp. RA10-14
(endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Didymellaceae
Genus
Microsphaeropsis
Species
NA
Weizhou Island
· 21.03°N, 109.07°E (approx.)
2015.
Drug-likeness (Lipinski Ro5)
Molecular Weight
180.0 Da
Threshold ≤ 500
ALogP
0.86
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:
C9H8O4
Molecular Weight:
180.0000 Da
SMILES:
COc1cc(O)c2c(c1)CC(=O)O2
InChIKey:
KZFUVQGXQQWMKO-UHFFFAOYSA-N
InChI:
InChI=1S/C9H8O4/c1-12-6-2-5-3-8(11)13-9(5)7(10)4-6/h2,4,10H,3H2,1H3
Calculated Properties
ALogP:
0.862 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002153
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.