Summary

IMPPAT Phytochemical identifier: IMPHY013459

Phytochemical name: Isoelaeocarpine

Synonymous chemical names:
isoelaeocarpine

External chemical identifiers:
CID:44423026, ChEMBL:CHEMBL608812, ZINC:ZINC000001719383

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Chemical structure information

SMILES:
Cc1cccc2c1C(=O)[C@H]1[C@@H](O2)CCN2[C@@H]1CCC2

InChI:
InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13+,15-/m1/s1

InChIKey:
DXTYYNIKCKARPP-OSAQELSMSA-N

DeepSMILES:
Ccccccc6C=O)[C@H][C@@H]O6)CCN[C@@H]6CCC5

Functional groups:
CN(C)C, cC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OC2CCN3CCCC3C12

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: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.243

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Chemical structure download