SCS-C006758
3-(2-hydroxypropyl)-8-hydroxyl-3,4-dihydroisocoumarin
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
Catunaregam spinosa
(NA)
Original source name: Catunaregam spinosa Tirveng
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Gentianales
Family
Rubiaceae
Genus
Catunaregam
Species
Catunaregam spinosa
South China Sea
DOI:
10.1691/ph.2008.8505
Drug-likeness (Lipinski Ro5)
Molecular Weight
222.2 Da
Threshold ≤ 500
ALogP
1.24
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:
C12H14O4
Molecular Weight:
222.2400 Da
SMILES:
CC(O)CC1Cc2cccc(O)c2C(=O)O1
InChIKey:
KMVYZEIWFKLMPP-UHFFFAOYSA-N
InChI:
InChI=1S/C12H14O4/c1-7(13)5-9-6-8-3-2-4-10(14)11(8)12(15)16-9/h2-4,7,9,13-14H,5-6H2,1H3
Calculated Properties
ALogP:
1.245 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006758
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.