Summary

IMPPAT Phytochemical identifier: IMPHY002084

Phytochemical name: Jasmolin II

Synonymous chemical names:
jasmolin ii, jasmolin iis

External chemical identifiers:
CID:12304690, ChEBI:39114, ZINC:ZINC000030731493, FDASRS:A0S961SVRW, SureChEMBL:SCHEMBL116603

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Chemical structure information

SMILES:
CC/C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)C

InChI:
InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1

InChIKey:
WKNSDDMJXANVMK-XIGJTORUSA-N

DeepSMILES:
CC/C=CCC=CC)[C@H]CC5=O)))OC=O)[C@@H][C@H]C3C)C))/C=C/C=O)OC)))C

Functional groups:
C/C=CC, CC1=C(C)C(=O)CC1, COC(=O)/C(C)=C/C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(OC(=O)C2CC2)C1

Scaffold Graph/Node level:
OC1CCC(OC(O)C2CC2)C1

Scaffold Graph level:
CC1CCC(CC(C)C2CC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Irregular monoterpenoids

NP-Likeness score: 2.146

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Chemical structure download