Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007641

Phytochemical name: Junceine

Synonymous chemical names:
junceine, Junceine

External chemical identifiers:
CID:CID_132472705, Molport-051-989-738

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Chemical structure information

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

InChI:
InChI=1S/C18H27NO7/c1-10(2)13-15(21)26-12-5-7-19-6-4-11(14(12)19)8-25-16(22)18(24,9-20)17(13,3)23/h4,10,12-14,20,23-24H,5-9H2,1-3H3/t12-,13+,14-,17-,18+/m1/s1

InChIKey:
AAVMGRPGPSSZBQ-FOOXYVKASA-N

DeepSMILES:
OC[C@]O)C=O)OCC=CCN[C@H]5[C@H]OC=O)[C@@H][C@@]%14C)O))CC)C)))))CC5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23

Scaffold Graph/Node level:
OC1CCCC(O)OC2CCN3CCC(CO1)C23

Scaffold Graph level:
CC1CCCC(C)CC2CCC3CCC(CC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.354

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Chemical structure download