SCS-C008093
6-hydroxy-4-hydroxymethyl-8-methoxy-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
Fungi sp. GX4-1B
(NA)
Original source name: mangrove endophytic fungus (No. GX4-1B) (isolated from Bruguiera gymnoihiza (L.) Savigny.)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Botryosphaeriales
Family
Botryosphaeriaceae
Genus
Lasiodiplodia
Species
NA
South China Sea
DOI:
10.1002/mrc.2605
· Magnetic Resonance in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.2 Da
Threshold ≤ 500
ALogP
1.31
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:
C12H12O5
Molecular Weight:
236.2230 Da
SMILES:
COc1cc(O)cc2c(CO)c(C)oc(=O)c12
InChIKey:
XEJHQUMKTGNSBW-UHFFFAOYSA-N
InChI:
InChI=1S/C12H12O5/c1-6-9(5-13)8-3-7(14)4-10(16-2)11(8)12(15)17-6/h3-4,13-14H,5H2,1-2H3
Calculated Properties
ALogP:
1.308 lipophilicity
TPSA:
79.90 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008093
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.