IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Piperonal
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY007055
Phytochemical name:
Piperonal
Synonymous chemical names:
heliotropine, piperonal, piperonal (heliotropin)
External chemical identifiers:
CID:8438
,
ChEMBL:CHEMBL271663
,
ChEBI:8240
,
ZINC:ZINC000000001953
,
FDASRS:KE109YAK00
,
SureChEMBL:SCHEMBL29318
Chemical structure information
SMILES:
O=Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
InChIKey:
SATCULPHIDQDRE-UHFFFAOYSA-N
DeepSMILES:
O=Ccccccc6)OCO5
Functional groups:
c1cOCO1, cC=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2
Scaffold Graph/Node level:
C1CCC2OCOC2C1
Scaffold Graph level:
C1CCC2CCCC2C1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organoheterocyclic compounds
ClassyFire Class:
Benzodioxoles
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP-Likeness score:
0.334
Covalent inhibitor information
CovalentInDB:
CovalentInDB:CI000023
CovalentInDB warhead:
Aldehydic carbonyl
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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