IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Antiarone G
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY000822
Phytochemical name:
Antiarone G
Synonymous chemical names:
antiarone g
External chemical identifiers:
CID:480772
Chemical structure information
SMILES:
COc1c(O)ccc(c1CC=C(C)C)C1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O
InChI:
InChI=1S/C26H30O6/c1-14(2)6-8-17-16(10-11-19(27)25(17)31-5)23-13-22(30)24-21(29)12-20(28)18(26(24)32-23)9-7-15(3)4/h6-7,10-12,23,27-29H,8-9,13H2,1-5H3
InChIKey:
CINHWJPZQLFMBC-UHFFFAOYSA-N
DeepSMILES:
COccO)cccc6CC=CC)C)))))CCC=O)ccO6)cCC=CC)C))))ccc6O)))O
Functional groups:
CC=C(C)C, cC(C)=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21
Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12
Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Phenylpropanoids and polyketides
ClassyFire Class:
Flavonoids
ClassyFire Subclass:
Flavans
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP Classifier Superclass:
Flavonoids
NP Classifier Class:
Flavanones
NP-Likeness score:
2.076
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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