Summary

IMPPAT Phytochemical identifier: IMPHY013539

Phytochemical name: methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[3,4,5-tr

Synonymous chemical names:
jasmoside

External chemical identifiers:
CID:74193152

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Chemical structure information

SMILES:
OCC1OC(OC2OC=C3C(C2=CC)CC(=O)OCC2C(C(OC3=O)CC2C(COC(=O)CC2C(=COC(C2=CC)OC2OC(CO)C(C(C2O)O)O)C(=O)OC)C)C)C(C(C1O)O)O

InChI:
InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-13-17(3)21-8-27-18(4)24(21)14-58-31(47)10-23-20(7-2)41(60-16-26(23)39(55)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40-45,48-53H,8-14H2,1-5H3

InChIKey:
GZBCQRQJJVIXDD-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCOC=CCC6=CC)))CC=O)OCCCCOC%11=O)))CC5CCOC=O)CCC=COCC6=CC)))OCOCCO))CCC6O))O))O)))))))))C=O)OC)))))))))C)))))C)))))))))))))CCC6O))O))O

Functional groups:
CC=C1CC(C(=O)OC)=COC1OC(C)OC, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(CC(=O)OCCC2CC3CC2COC(=O)CC2C(=C)C(OC4CCCCO4)OC=C2C(=O)O3)C=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1C(CC(O)OCCC2CC3CC2COC(O)CC2C(C)C(OC4CCCCO4)OCC2C(O)O3)CCOC1OC1CCCCO1

Scaffold Graph level:
CC(CCCC1CC2CC(C)C3CCC(CC4CCCCC4)C(C)C3CC(C)CCC1C2)CC1CCCC(CC2CCCCC2)C1C

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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: 1.81

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Chemical structure download