Summary

IMPPAT Phytochemical identifier: IMPHY014148

Phytochemical name: Verbascoside Nonaacetate

Synonymous chemical names:
verbascoside nonaacetate

External chemical identifiers:
CID:9897969, ChEMBL:CHEMBL454010, SureChEMBL:SCHEMBL20332549

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Chemical structure information

SMILES:
CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI:
InChI=1S/C47H54O24/c1-22-40(65-28(7)53)42(66-29(8)54)45(68-31(10)56)47(60-22)71-43-41(70-39(57)16-13-32-11-14-34(61-24(3)49)36(19-32)63-26(5)51)38(21-59-23(2)48)69-46(44(43)67-30(9)55)58-18-17-33-12-15-35(62-25(4)50)37(20-33)64-27(6)52/h11-16,19-20,22,38,40-47H,17-18,21H2,1-10H3/b16-13+/t22-,38+,40-,41+,42+,43-,44+,45+,46+,47-/m0/s1

InChIKey:
JQWLTUXXXNYBQJ-IZPHFZRUSA-N

DeepSMILES:
CC=O)OC[C@H]O[C@@H]OCCcccccc6)OC=O)C))))OC=O)C))))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)OC=O)C))))OC=O)C))))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)C))))OC=O)C))))OC=O)C)))))))))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.001

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Chemical structure download