Summary

IMPPAT Phytochemical identifier: IMPHY000033

Phytochemical name: Talcarpine

Synonymous chemical names:
talcarpine

External chemical identifiers:
CID:11131571, ChEMBL:CHEMBL2332140, ZINC:ZINC000038287545

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Chemical structure information

SMILES:
O=C[C@@H]1[C@H](C)OC[C@@H]2[C@H]1C[C@@H]1N([C@H]2Cc2c1n(C)c1c2cccc1)C

InChI:
InChI=1S/C21H26N2O2/c1-12-16(10-24)14-8-20-21-15(9-19(22(20)2)17(14)11-25-12)13-6-4-5-7-18(13)23(21)3/h4-7,10,12,14,16-17,19-20H,8-9,11H2,1-3H3/t12-,14-,16+,17+,19-,20-/m0/s1

InChIKey:
NTXSRNQQLHZNTH-YONURWJNSA-N

DeepSMILES:
O=C[C@@H][C@H]C)OC[C@@H][C@H]6C[C@@H]N[C@H]6Ccc6nC)cc5cccc6)))))))))))C

Functional groups:
CC=O, CN(C)C, COC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCOCC2C(C3)N1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3CC4CCOCC4C(CC21)N3

Scaffold Graph level:
C1CCC2C(C1)CC1CC2CC2C3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Macroline alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids, Corynanthe type

NP-Likeness score: 1.841

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Chemical structure download