Summary

IMPPAT Phytochemical identifier: IMPHY008810

Phytochemical name: Raupine

Synonymous chemical names:
raupine

External chemical identifiers:
CID:6436183

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Chemical structure information

SMILES:
OC[C@H]1[C@@H]2Cc3c4cc(O)ccc4[nH]c3[C@H]3[N+]2=C/C(=C/C)/[C@H]1C3

InChI:
InChI=1S/C19H20N2O2/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/h2-5,8,12,15,17-18,20,22H,6-7,9H2,1H3/p+1/b10-2-/t12-,15-,17+,18+/m1/s1

InChIKey:
ADFKWOUMZCHRTD-QDHOPYFXSA-O

DeepSMILES:
OC[C@H][C@@H]CccccO)ccc6[nH]c9[C@H][N+]%13=C/C=C/C))/[C@H]%17C6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=[N+]2C3Cc4c([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: 2.132

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Chemical structure download