IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Diospyrin
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY003213
Phytochemical name:
Diospyrin
Synonymous chemical names:
diospyrin
External chemical identifiers:
CID:308140
,
ChEMBL:CHEMBL242550
,
ChEBI:4633
,
FDASRS:O0IQZ8B2R7
Chemical structure information
SMILES:
Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O
InChI:
InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3
InChIKey:
WRFTYMHHWSAKSK-UHFFFAOYSA-N
DeepSMILES:
CcccO)ccc6)C=O)C=CC6=O)))ccC)cccc6O))C=O)C=CC6=O
Functional groups:
O=C1C=CC(=O)cc1, cC1=CC(=O)ccC1=O, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2cc(C3=CC(=O)c4ccccc4C3=O)ccc21
Scaffold Graph/Node level:
OC1CCC(O)C2CC(C3CC(O)C4CCCCC4C3O)CCC12
Scaffold Graph level:
CC1CCC(C)C2CC(C3CC(C)C4CCCCC4C3C)CCC12
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Benzenoids
ClassyFire Class:
Naphthalenes
ClassyFire Subclass:
Naphthoquinones
NP Classifier Biosynthetic pathway:
Polyketides
NP Classifier Superclass:
Naphthalenes
NP Classifier Class:
Bisnaphthalenes, Naphthoquinones
NP-Likeness score:
1.604
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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