Summary

IMPPAT Phytochemical identifier: IMPHY005776

Phytochemical name: Sarpagine

Synonymous chemical names:
sarpagine

External chemical identifiers:
CID:20055020, SureChEMBL:SCHEMBL3082053

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Chemical structure information

SMILES:
OCC1[C@@H]2Cc3c([C@H]4N2C/C(=C/C)/[C@@H]1C4)[nH]c1c3cc(O)cc1

InChI:
InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15?,17-,18-/m0/s1

InChIKey:
VTVQHYQGTTVKDE-BZDYDHNVSA-N

DeepSMILES:
OCC[C@@H]Ccc[C@H]N6C/C=C/C))/[C@@H]%10C6))))))[nH]cc5ccO)cc6

Functional groups:
C/C=C(/C)C, CN(C)C, CO, cO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3

Scaffold Graph/Node level:
CC1CN2C3CC1CC2C1NC2CCCCC2C1C3

Scaffold Graph level:
CC1CC2C3CC1CC2C1CC2CCCCC2C1C3

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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: Corynanthe type

NP-Likeness score: 2.334

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Chemical structure download