Summary

IMPPAT Phytochemical identifier: IMPHY005507

Phytochemical name: Gelsenicine

Synonymous chemical names:
gelsenicine, humantenmine

External chemical identifiers:
CID:21123652, ChEMBL:CHEMBL523429, ZINC:ZINC000031459051, MolPort-046-785-861

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Chemical structure information

SMILES:
CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3C[C@H]2OC[C@H]13)CC

InChI:
InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1

InChIKey:
BIGABVPVCRHEES-NWPJSNQLSA-N

DeepSMILES:
CONcccccc6[C@@]C9=O))C[C@@H]N=C[C@@H]C[C@H]8OC[C@H]96))))))CC

Functional groups:
CC(C)=NC, COC, cN(OC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CC1N=CC3CC2OCC31

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CC1NCC3CC2OCC31

Scaffold Graph level:
CC1CC2CCCCC2C12CC1CCC3CC2CCC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP-Likeness score: 2.339

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Chemical structure download