Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006575

Phytochemical name: Sonchuside A

Synonymous chemical names:
sonchusides a

External chemical identifiers:
CID:CID_101702520

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Chemical structure information

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

InChI:
InChI=1S/C21H32O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,12-19,21-25H,4,6-7,9H2,1-3H3/b10-5+,11-8+/t12-,13+,14-,15+,16+,17+,18-,19+,21+/m0/s1

InChIKey:
OWPORVMZZJAHEF-BJCRYQPISA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C/C=C\C)/CC[C@H][C@@H]/C=C/%10\C)))OC=O)[C@H]5C)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=CCC(OC3CCCCO3)C=CC2O1

Scaffold Graph/Node level:
OC1CC2CCCCCC(OC3CCCCO3)CCC2O1

Scaffold Graph level:
CC1CC2CCCCCC(CC3CCCCC3)CCC2C1

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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: Germacrane sesquiterpenoids

NP-Likeness score: 2.956

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Chemical structure download