Summary

IMPPAT Phytochemical identifier: IMPHY011077

Phytochemical name: Sonchuside E

Synonymous chemical names:
sonchuside e

External chemical identifiers:
CID:15628117, ZINC:ZINC000523042042

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Chemical structure information

SMILES:
O=C[C@@H]1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C21H30O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h7,10-18,20,23-26H,1,3-6,8H2,2H3/t10-,11-,12+,13+,14+,15+,16-,17+,18-,20-,21-/m0/s1

InChIKey:
KNNCRAFUQKPIRD-UWRNWCSGSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1C(OC3CCCCO3)CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCC1C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1CC2C(CCC3C(CC4CCCCC4)CCCC32)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: 3.196

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Chemical structure download