IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Exoticin
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY012499
Phytochemical name:
Exoticin
Synonymous chemical names:
exoticin
External chemical identifiers:
CID:389000
,
ZINC:ZINC000001649869
,
SureChEMBL:SCHEMBL8418523
,
MolPort-009-015-209
Chemical structure information
SMILES:
COc1c(OC)cc(cc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)OC)OC
InChI:
InChI=1S/C23H26O10/c1-25-12-9-11(10-13(26-2)17(12)27-3)16-20(29-5)15(24)14-18(28-4)21(30-6)23(32-8)22(31-7)19(14)33-16/h9-10H,1-8H3
InChIKey:
XOMNGQLSQXRGSF-UHFFFAOYSA-N
DeepSMILES:
COccOC))cccc6OC))))coccOC))cOC))ccc6c=O)c%10OC)))))OC)))OC
Functional groups:
c=O, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12
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:
O-methylated flavonoids
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP Classifier Superclass:
Flavonoids
NP Classifier Class:
Flavonols
NP-Likeness score:
0.96
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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