Summary

IMPPAT Phytochemical identifier: IMPHY007494

Phytochemical name: Lactuside A

Synonymous chemical names:
lactuside a

External chemical identifiers:
CID:13893665

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Chemical structure information

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

InChI:
InChI=1S/C21H30O9/c1-10-7-15-13(11(2)20(27)28-15)5-3-12(8-22)4-6-14(10)29-21-19(26)18(25)17(24)16(9-23)30-21/h4,7-8,11,13-19,21,23-26H,3,5-6,9H2,1-2H3/b10-7+,12-4+/t11-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1

InChIKey:
TZXUUTQEICXCOH-RYGBUWAXSA-N

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

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

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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: 2.958

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Chemical structure download