IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
a curated database
HOME
BROWSE
BASIC SEARCH
ADVANCED SEARCH
STATISTICS
ACKNOWLEDGEMENT
HELP
IMPPAT Phytochemical information:
boeravinone D
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY001561
Phytochemical name:
boeravinone D
Synonymous chemical names:
boeravinone d
External chemical identifiers:
CID:15081178
,
ChEMBL:CHEMBL498456
Chemical structure information
SMILES:
COC1Oc2cc(O)ccc2-c2c1oc1cc(O)c(c(c1c2=O)O)C
InChI:
InChI=1S/C18H14O7/c1-7-10(20)6-12-14(15(7)21)16(22)13-9-4-3-8(19)5-11(9)25-18(23-2)17(13)24-12/h3-6,18-21H,1-2H3
InChIKey:
ZESAOJOQKPXOPG-UHFFFAOYSA-N
DeepSMILES:
COCOcccO)ccc6-cc%10occcO)ccc6c%10=O)))O))C
Functional groups:
c=O, cO, cOC(c)OC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c2c(oc3ccccc13)COc1ccccc1-2
Scaffold Graph/Node level:
OC1C2CCCCC2OC2COC3CCCCC3C21
Scaffold Graph level:
CC1C2CCCCC2CC2CCC3CCCCC3C21
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Phenylpropanoids and polyketides
ClassyFire Class:
Isoflavonoids
ClassyFire Subclass:
Rotenoids
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP Classifier Superclass:
Isoflavonoids
NP Classifier Class:
Rotenoids
NP-Likeness score:
2.293
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
Top