IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Thaliporphine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY012300
Phytochemical name:
Thaliporphine
Synonymous chemical names:
thaliporphine
External chemical identifiers:
CID:100020
,
SureChEMBL:SCHEMBL177988
Chemical structure information
SMILES:
COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1OC)N(C)CC4
InChI:
InChI=1S/C20H23NO4/c1-21-6-5-11-8-17(25-4)20(22)19-13-10-16(24-3)15(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3
InChIKey:
SAERKXUSZPTMCQ-UHFFFAOYSA-N
DeepSMILES:
COccc-ccO)cOC))ccc6CCc%10cc%14OC))))))NC)CC6
Functional groups:
CN(C)C, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31
Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31
Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Aporphines
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Tyrosine alkaloids
NP Classifier Class:
Aporphine alkaloids, Isoquinoline alkaloids
NP-Likeness score:
1.369
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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