Summary

IMPPAT Phytochemical identifier: IMPHY004263

Phytochemical name: Isorhynchophylline

Synonymous chemical names:
isorhynchophylline

External chemical identifiers:
CID:3037048, ChEMBL:CHEMBL480521, ChEBI:70071, ZINC:ZINC000012412601, FDASRS:7F4P99KHLJ, SureChEMBL:SCHEMBL23259272, MolPort-020-005-657

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Chemical structure information

SMILES:
CO/C=C([C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@]12C(=O)Nc2c1cccc2)/C(=O)OC

InChI:
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1

InChIKey:
DAXYUDFNWXHGBE-VKCGGMIFSA-N

DeepSMILES:
CO/C=C[C@H]C[C@@H]NC[C@@H]6CC))))CC[C@@]5C=O)Ncc5cccc6)))))))))))))))/C=O)OC

Functional groups:
CN(C)C, CO/C=C(C)C(=O)OC, cNC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CCN1CCCCC12

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CCN1CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C12CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type, Simple oxindole alkaloids

NP-Likeness score: 1.881

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Chemical structure download