Summary

IMPPAT Phytochemical identifier: IMPHY015776

Phytochemical name: 4-(1-Chloroethyl)-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

Synonymous chemical names:
jaconine

External chemical identifiers:
CID:119200

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Chemical structure information

SMILES:
CC(C1(O)CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3)Cl

InChI:
InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3

InChIKey:
CKPJPJSVQMEGBC-UHFFFAOYSA-N

DeepSMILES:
CCCO)CCC)CC)O)C=O)OCC=CCNC5COC%15=O)))CC5)))))))))))))))Cl

Functional groups:
CC=C(C)C, CCl, CN(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23

Scaffold Graph/Node level:
OC1CCCCC(O)OC2CCN3CCC(CO1)C23

Scaffold Graph level:
CC1CCCCC(C)CC2CCC3CCC(CC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.111

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Chemical structure download