Summary

IMPPAT Phytochemical identifier: IMPHY012374

Phytochemical name: 7-O-(p-Hydroxy)benzoyltecomoside

Synonymous chemical names:
7-o-(p-hydroxy)-benzoyltecomoside

External chemical identifiers:
CID:158172

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2OC=C([C@@]3([C@H]2[C@@H](C)[C@H](C3)OC(=O)c2ccc(cc2)O)O)C=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H28O12/c1-10-14(33-20(30)11-2-4-13(26)5-3-11)6-23(31)12(7-24)9-32-21(16(10)23)35-22-19(29)18(28)17(27)15(8-25)34-22/h2-5,7,9-10,14-19,21-22,25-29,31H,6,8H2,1H3/t10-,14-,15+,16-,17+,18-,19+,21?,22-,23-/m0/s1

InChIKey:
AQYUONODPUSIMK-FVBWGQRHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCOC=C[C@@][C@H]6[C@@H]C)[C@H]C5)OC=O)cccccc6))O))))))))))O))C=O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC1CCC(C=O)=CO1, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C=COC(OC3CCCCO3)C2C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCOC(OC3CCCCO3)C2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCC(CC3CCCCC3)C2C1)C1CCCCC1

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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: Iridoids monoterpenoids

NP-Likeness score: 2.478

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Chemical structure download