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IMPPAT Phytochemical information:
1-(5-Hydroxy-7-methoxy-2,2-dimethylchromen-6-YL)ethanone
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY008432
Phytochemical name:
1-(5-Hydroxy-7-methoxy-2,2-dimethylchromen-6-YL)ethanone
Synonymous chemical names:
isoevodionol
External chemical identifiers:
CID:11128652
,
SureChEMBL:SCHEMBL16244979
Chemical structure information
SMILES:
COc1cc2OC(C)(C)C=Cc2c(c1C(=O)C)O
InChI:
InChI=1S/C14H16O4/c1-8(15)12-11(17-4)7-10-9(13(12)16)5-6-14(2,3)18-10/h5-7,16H,1-4H3
InChIKey:
SCSOQELWZNIRDT-UHFFFAOYSA-N
DeepSMILES:
COcccOCC)C)C=Cc6cc%10C=O)C)))O
Functional groups:
cC(C)=O, cC=CC, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2OC1
Scaffold Graph/Node level:
C1CCC2OCCCC2C1
Scaffold Graph level:
C1CCC2CCCCC2C1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organoheterocyclic compounds
ClassyFire Class:
Benzopyrans
ClassyFire Subclass:
1-benzopyrans
NP Classifier Biosynthetic pathway:
Polyketides, Terpenoids
NP Classifier Superclass:
Meroterpenoids
NP Classifier Class:
Merohemiterpenoids
NP-Likeness score:
2.447
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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