IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Dehydrothalicarpine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY000336
Phytochemical name:
Dehydrothalicarpine
Synonymous chemical names:
dehydrothalicarpine
External chemical identifiers:
CID:102076464
,
ZINC:ZINC000085948147
Chemical structure information
SMILES:
COc1cc2c(cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc3c1cc(OC)c(c3)OC)OC)cc1c3c2c(OC)c(OC)cc3CCN1C
InChI:
InChI=1S/C41H46N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h14,16-22,29H,10-13,15H2,1-9H3/t29-/m0/s1
InChIKey:
ZZIXUROSFYZXOH-LJAQVGFWSA-N
DeepSMILES:
COcccccc6OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6)OC))))))))))))))OC)))))))))cccc6cOC))cOC))cc6CCN%10C
Functional groups:
CN(C)C, cN(C)C, cOC, cOc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc(Oc2ccc3c(c2)cc2c4c(cccc43)CCN2)c(CC2NCCc3ccccc32)c1
Scaffold Graph/Node level:
C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1
Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1
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:
Isoquinoline alkaloids
NP-Likeness score:
0.842
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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