IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Thaliglucinone
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY012424
Phytochemical name:
Thaliglucinone
Synonymous chemical names:
thaliglucinone
External chemical identifiers:
CID:182266
Chemical structure information
SMILES:
COc1cc(CCN(C)C)c2c3c1oc(=O)c1c3c(cc2)cc2c1OCO2
InChI:
InChI=1S/C21H19NO5/c1-22(2)7-6-11-8-14(24-3)20-17-13(11)5-4-12-9-15-19(26-10-25-15)18(16(12)17)21(23)27-20/h4-5,8-9H,6-7,10H2,1-3H3
InChIKey:
ZLVXQJKCDNGHDK-UHFFFAOYSA-N
DeepSMILES:
COcccCCNC)C))))ccc6oc=O)cc6ccc%10))ccc6OCO5
Functional groups:
CN(C)C, c1cOCO1, c=O, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1oc2cccc3ccc4cc5c(c1c4c32)OCO5
Scaffold Graph/Node level:
OC1OC2CCCC3CCC4CC5OCOC5C1C4C32
Scaffold Graph level:
CC1CC2CCCC3CCC4CC5CCCC5C1C4C32
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
6,6a-secoaporphines
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP-Likeness score:
0.908
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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