Summary

IMPPAT Phytochemical identifier: IMPHY010528

Phytochemical name: Sitsirikine

Synonymous chemical names:
sitsirikine

External chemical identifiers:
CID:3050539, ZINC:ZINC000014710237, MolPort-039-338-621

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Chemical structure information

SMILES:
C=C[C@H]1CN2CCc3c([C@@H]2C[C@@H]1[C@@H](C(=O)OC)CO)[nH]c1c3cccc1

InChI:
InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,13,16-17,19,22,24H,1,8-12H2,2H3/t13-,16-,17-,19-/m0/s1

InChIKey:
JGKCGXVOATXMRM-UHEFJODHSA-N

DeepSMILES:
C=C[C@H]CNCCcc[C@@H]6C[C@@H]%10[C@@H]C=O)OC)))CO))))))[nH]cc5cccc6

Functional groups:
C=CC, CN(C)C, CO, COC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CCCCN1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Corynanthean-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.144

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Chemical structure download