Summary

IMPPAT Phytochemical identifier: IMPHY006768

Phytochemical name: (8Z)-8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-dione

Synonymous chemical names:
jasminin

External chemical identifiers:
CID:101290201

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Chemical structure information

SMILES:
C/C=C/1C(OC=C2C1CC(=O)OCC1C(C(OC2=O)CC1C(CO)C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C26H38O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3/b13-4-/t11?,12?,14?,15?,16?,18?,19-,21-,22+,23-,25?,26+/m1/s1

InChIKey:
NRVMCZSNPIHCNL-QSNNAOSGSA-N

DeepSMILES:
C/C=CCOC=CC6CC=O)OCCCCOC%11=O)))CC5CCO))C)))))C)))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C/C=C1/CC(C(=O)OC)=COC1O[C@@H](C)OC, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(OC2CCCCO2)OC=C2C(=O)OC3CCC(COC(=O)CC12)C3

Scaffold Graph/Node level:
CC1C(OC2CCCCO2)OCC2C(O)OC3CCC(COC(O)CC12)C3

Scaffold Graph level:
CC1CCC2CCC(C2)CC(C)C2CCC(CC3CCCCC3)C(C)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 2.743

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Chemical structure download