IMPPAT Phytochemical information: 
Methyl brevifolincarboxylate
Methyl brevifolincarboxylate
View 3D structure using JSmol
Summary

SMILES: COC(=O)C1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O
InChI: InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3
InChIKey: JNWDNAASYHRXMG-UHFFFAOYSA-N
DeepSMILES: COC=O)CCC=O)cc5ccO)cO)ccc6c=O)o%10))))O
Scaffold Graph/Node/Bond level: O=C1CCc2c1oc(=O)c1ccccc21
Scaffold Graph/Node level: OC1CCC2C3CCCCC3C(O)OC12
Scaffold Graph level: CC1CC2C(C)CCC2C2CCCCC12
Functional groups: COC(C)=O; c=O; cC(C)=O; cO; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Isocoumarins and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Isocoumarins
Synonymous chemical names:
methyl brevifolin carboxylate, methyl brevifolincarboxylate
External chemical identifiers:
CID:5319518; ChEMBL:CHEMBL567076; ChEBI:66711
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Methyl brevifolincarboxylate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Methyl brevifolincarboxylate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.5188
Methyl brevifolincarboxylate
Chemical descriptors