Summary

IMPPAT Phytochemical identifier: IMPHY004390

Phytochemical name: 4,21-Dehydrogeissoschizine

Synonymous chemical names:
4,21-dehydrogeissoschizine

External chemical identifiers:
CID:5280619, ChEBI:17294, ZINC:ZINC000100066744, SureChEMBL:SCHEMBL23658250

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Chemical structure information

SMILES:
COC(=O)/C(=CO)/[C@H]1C[C@@H]2[N+](=C/C/1=C/C)CCc1c2[nH]c2c1cccc2

InChI:
InChI=1S/C21H22N2O3/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/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1

InChIKey:
CUHFIPBCFIPFJM-JXSBNBLESA-O

DeepSMILES:
COC=O)/C=CO))/[C@H]C[C@@H][N+]=C/C/6=C/C))))CCcc6[nH]cc5cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=[N+]2CCc3c([nH]c4ccccc34)C2CC1

Scaffold Graph/Node level:
CC1CCC2C3NC4CCCCC4C3CCN2C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCCC4CC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.534

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Chemical structure download