Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006586

Phytochemical name: isocinchophyllamine

Synonymous chemical names:
isocinchophyllamine

External chemical identifiers:
CID:CID_163193999

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Chemical structure information

SMILES:
COc1ccc2c(c1)c1CCN[C@H](c1[nH]2)C[C@H]1C[C@@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1cc(cc2)OC

InChI:
InChI=1S/C31H36N4O2/c1-4-18-17-35-12-10-23-25-16-21(37-3)6-8-27(25)34-31(23)29(35)14-19(18)13-28-30-22(9-11-32-28)24-15-20(36-2)5-7-26(24)33-30/h4-8,15-16,18-19,28-29,32-34H,1,9-14,17H2,2-3H3/t18-,19-,28-,29-/m0/s1

InChIKey:
MKRBLBZRPCFROB-XXJUHFFNSA-N

DeepSMILES:
COcccccc6)cCCN[C@H]c6[nH]9))C[C@H]C[C@@H]NC[C@@H]6C=C))))CCcc6[nH]cc5cccc6))OC

Functional groups:
cOC, CNC, c[nH]c, CN(C)C, C=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C(CC1CCN2CCc4c([nH]c5ccccc45)C2C1)NCC3

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C(CC3CCN4CCC5C6CCCCC6NC5C4C3)NCCC21

Scaffold Graph level:
C1CCC2C(C1)CC1C(CC3CCC4CCC5C6CCCCC6CC5C4C3)CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 0.938

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Chemical structure download