Summary

IMPPAT Phytochemical identifier: IMPHY001527

Phytochemical name: Sonchuside I

Synonymous chemical names:
sonchuside i

External chemical identifiers:
CID:15628134, ZINC:ZINC000255239676

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@@H]2CC[C@H]([C@]3([C@H]2[C@H]2OC(=O)[C@H]([C@@H]2CC3)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(23)4-3-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h9-18,20,22-26H,3-8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16-,17+,18-,20+,21-/m0/s1

InChIKey:
MWWKPIIWLZOHJI-UYJJNELGSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@@H]CC[C@H][C@][C@H]6[C@H]OC=O)[C@H][C@@H]5CC9)))C))))))C))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3CCCC(COC4CCCCO4)C3C2O1

Scaffold Graph/Node level:
OC1CC2CCC3CCCC(COC4CCCCO4)C3C2O1

Scaffold Graph level:
CC1CC2CCC3CCCC(CCC4CCCCC4)C3C2C1

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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: 2.792

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Chemical structure download