SCS-C007576
7-hydroxy-3-(2-hydroxypropyl)-5-methyl-isochromen-1-one
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1002/cbdv.202100925
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.3 Da
Threshold ≤ 500
ALogP
1.73
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H14O4
Molecular Weight:
234.2510 Da
SMILES:
Cc1cc(O)cc2c(=O)oc(C[C@@H](C)O)cc12
InChIKey:
QTIXOFRUBMRMTF-MRVPVSSYSA-N
InChI:
InChI=1S/C13H14O4/c1-7-3-9(15)5-12-11(7)6-10(4-8(2)14)17-13(12)16/h3,5-6,8,14-15H,4H2,1-2H3/t8-/m1/s1
Calculated Properties
ALogP:
1.730 lipophilicity
TPSA:
70.67 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007576
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.