Summary

IMPPAT Phytochemical identifier: IMPHY002690

Phytochemical name: Sonchuside D

Synonymous chemical names:
1-o-beta-d-glucopyranoside-1-hydroxy-4(15),11(13)-eudesmadien-12,6-olide, sonchuside d

External chemical identifiers:
CID:13855752, ZINC:ZINC000034171146

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CCC(=C)[C@H]3[C@@]2(C)CC[C@@H]2[C@@H]3OC(=O)C2=C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H30O8/c1-9-4-5-13(28-20-17(25)16(24)15(23)12(8-22)27-20)21(3)7-6-11-10(2)19(26)29-18(11)14(9)21/h11-18,20,22-25H,1-2,4-8H2,3H3/t11-,12+,13+,14+,15+,16-,17+,18-,20-,21-/m0/s1

InChIKey:
QSICJOYMTYAQST-FODMJVDISA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CCC=C)[C@H][C@@]6C)CC[C@@H][C@@H]6OC=O)C5=C)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C=C(C)C, C=C1CCOC1=O, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1C(OC3CCCCO3)CCC(=C)C12

Scaffold Graph/Node level:
CC1CCC(OC2CCCCO2)C2CCC3C(C)C(O)OC3C12

Scaffold Graph level:
CC1CC2C(CCC3C(CC4CCCCC4)CCC(C)C32)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 lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.331

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Chemical structure download