Summary

IMPPAT Phytochemical identifier: IMPHY000416

Phytochemical name: Junceine

Synonymous chemical names:
junceine

External chemical identifiers:
CID:101134822

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Chemical structure information

SMILES:
OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C(C[C@]1(C)O)C(C)C)CC3

InChI:
InChI=1S/C19H29NO7/c1-11(2)13-8-18(3,24)19(25,10-21)17(23)26-9-12-4-6-20-7-5-14(15(12)20)27-16(13)22/h4,11,13-15,21,24-25H,5-10H2,1-3H3/t13?,14-,15-,18+,19+/m1/s1

InChIKey:
OPURZRBFIDTRFV-ASZVBONFSA-N

DeepSMILES:
OC[C@]O)C=O)OCC=CCN[C@H]5[C@H]OC=O)CC[C@]%15C)O)))CC)C)))))CC5

Functional groups:
CC(=O)OC, CC=C(C)C, 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: 2.165

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Chemical structure download