Summary

IMPPAT Phytochemical identifier: IMPHY006703

Phytochemical name: Corynan-16-carboxylic acid, 16,17,19,20-tetradehydro-17-hydroxy-, methyl ester, (16E,19E)-

Synonymous chemical names:
geissoschizine

External chemical identifiers:
CID:439666

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Chemical structure information

SMILES:
COC(=O)C([C@H]1C[C@@H]2N(CC1=CC)CCc1c2[nH]c2c1cccc2)C=O

InChI:
InChI=1S/C21H24N2O3/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/h3-7,12,16-17,19,22H,8-11H2,1-2H3/t16-,17?,19-/m0/s1

InChIKey:
AUOFTPXWUVYOOQ-VBIIVCKISA-N

DeepSMILES:
COC=O)C[C@H]C[C@@H]NCC6=CC))))CCcc6[nH]cc5cccc6)))))))))))))))C=O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2c3[nH]c4ccccc4c3CCN2C1

Scaffold Graph/Node level:
CC1CCC2C3NC4CCCCC4C3CCN2C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCCC4CC23)C1

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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: 1.368

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Chemical structure download