Summary

IMPPAT Phytochemical identifier: IMPHY009951

Phytochemical name: (-)-Isoelaeocarpiline

Synonymous chemical names:
(-)isoelaeocarpiline

External chemical identifiers:
CID:44583898, ChEMBL:CHEMBL521711, ZINC:ZINC000015149793

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Chemical structure information

SMILES:
C[C@H]1CC=CC2=C1C(=O)[C@@H]1[C@H](O2)CCN2[C@H]1CCC2

InChI:
InChI=1S/C16H21NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,6,10-11,13,15H,3-5,7-9H2,1H3/t10-,11-,13+,15-/m0/s1

InChIKey:
RETGXUCYBMOWOH-MEDZGJRSSA-N

DeepSMILES:
C[C@H]CC=CC=C6C=O)[C@@H][C@H]O6)CCN[C@H]6CCC5

Functional groups:
CN(C)C, O=C1CCOC2=C1CCC=C2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(C=CCC2)OC2CCN3CCCC3C12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCN3CCCC3C21

Scaffold Graph level:
CC1C2CCCCC2CC2CCC3CCCC3C21

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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: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 2.191

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Chemical structure download