Summary

IMPPAT Phytochemical identifier: IMPHY002827

Phytochemical name: 10-Hydroxyligustroside

Synonymous chemical names:
10-hydroxy-ligustroside, 10-hydroxyligustroside

External chemical identifiers:
CID:14756316, ZINC:ZINC000238734459

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Chemical structure information

SMILES:
OC/C=C1/[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-6,12,16,18,20-22,24-28,30-32H,7-11H2,1H3/b15-6+/t16-,18+,20+,21-,22+,24-,25-/m0/s1

InChIKey:
AHTRGGWSBFOEEG-HFLHEASMSA-N

DeepSMILES:
OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1C(CC(O)OCCC2CCCCC2)CCOC1OC1CCCCO1

Scaffold Graph level:
CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)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 glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 1.861

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Chemical structure download