Summary

IMPPAT Phytochemical identifier: IMPHY000457

Phytochemical name: Ligustaloside A

Synonymous chemical names:
ligustaloside a

External chemical identifiers:
CID:100942527

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Chemical structure information

SMILES:
O=CCC1[C@@H](CC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C26H34O13/c1-36-25(35)15-3-5-19(38-26-24(34)23(33)22(32)20(12-28)39-26)14(6-8-27)16(15)11-21(31)37-9-7-13-2-4-17(29)18(30)10-13/h2-4,8,10,14,16,19-20,22-24,26,28-30,32-34H,5-7,9,11-12H2,1H3/t14?,16-,19+,20+,22+,23-,24+,26+/m0/s1

InChIKey:
BHDCPTKAOOHIQD-NRPDVTHNSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC1C=CCC(OC2CCCCO2)C1)OCCc1ccccc1

Scaffold Graph/Node level:
OC(CC1CCCC(OC2CCCCO2)C1)OCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 2.071

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Chemical structure download