Summary

IMPPAT Phytochemical identifier: IMPHY013620

Phytochemical name: (16Z)-16-ethylidene-6-hydroxy-5,9-dimethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione

Synonymous chemical names:
isojasminin

External chemical identifiers:
CID:101607413

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Chemical structure information

SMILES:
C/C=C/1C(OC=C2C1CC(=O)OCC1C(C)CCC1(C(COC2=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C26H38O12/c1-4-14-15-7-19(28)34-11-17-12(2)5-6-26(17,33)13(3)9-35-23(32)16(15)10-36-24(14)38-25-22(31)21(30)20(29)18(8-27)37-25/h4,10,12-13,15,17-18,20-22,24-25,27,29-31,33H,5-9,11H2,1-3H3/b14-4-/t12?,13?,15?,17?,18-,20-,21+,22-,24?,25+,26?/m1/s1

InChIKey:
QYCPHIAOHWROAF-OBUKHQHGSA-N

DeepSMILES:
C/C=CCOC=CC6CC=O)OCCCC)CCC5CCOC%15=O))))C))O))))))))))))))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)OCCC3CCCC3COC(=O)CC12

Scaffold Graph/Node level:
CC1C(OC2CCCCO2)OCC2C(O)OCCC3CCCC3COC(O)CC12

Scaffold Graph level:
CC1CCC2CCCC2CCCC(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: 2.836

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Chemical structure download