Summary

IMPPAT Phytochemical identifier: IMPHY008356

Phytochemical name: Neooleuropein

Synonymous chemical names:
jasmultiside

External chemical identifiers:
CID:6442861, ZINC:ZINC000161650635

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=CC)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C32H38O15/c1-2-18-19(13-26(38)43-9-7-16-3-5-21(34)23(36)11-16)20(30(42)44-10-8-17-4-6-22(35)24(37)12-17)15-45-31(18)47-32-29(41)28(40)27(39)25(14-33)46-32/h2-6,11-12,15,19,25,27-29,31-37,39-41H,7-10,13-14H2,1H3/b18-2+/t19-,25+,27+,28-,29+,31-,32-/m0/s1

InChIKey:
JIMGXIXILGGGKF-CNXMPEIMSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@H]/C/6=CC)))CC=O)OCCcccccc6)O))O)))))))))))C=O)OCCcccccc6)O))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(OC2CCCCO2)OC=C(C(=O)OCCc2ccccc2)C1CC(=O)OCCc1ccccc1

Scaffold Graph/Node level:
CC1C(OC2CCCCO2)OCC(C(O)OCCC2CCCCC2)C1CC(O)OCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CC1C(C)C(CC2CCCCC2)CCC1C(C)CCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 1.583

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Chemical structure download