IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Isoiriskashmirianin
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY008448
Phytochemical name:
Isoiriskashmirianin
Synonymous chemical names:
isoiriskashmirianin
External chemical identifiers:
CID:14539328
,
ZINC:ZINC000014646149
Chemical structure information
SMILES:
COc1cc(O)cc(c1)c1coc2c(c1=O)c(OC)c1c(c2)OCO1
InChI:
InChI=1S/C18H14O7/c1-21-11-4-9(3-10(19)5-11)12-7-23-13-6-14-17(25-8-24-14)18(22-2)15(13)16(12)20/h3-7,19H,8H2,1-2H3
InChIKey:
DLVQIIYSDXYGEG-UHFFFAOYSA-N
DeepSMILES:
COcccO)ccc6)ccoccc6=O))cOC))ccc6)OCO5
Functional groups:
c1cOCO1, c=O, cO, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3
Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCOC3CC21
Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCC3CC21
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Phenylpropanoids and polyketides
ClassyFire Class:
Isoflavonoids
ClassyFire Subclass:
O-methylated isoflavonoids
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP Classifier Superclass:
Isoflavonoids
NP Classifier Class:
Isoflavones
NP-Likeness score:
1.479
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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