Summary

IMPPAT Phytochemical identifier: IMPHY009110

Phytochemical name: Verproside

Synonymous chemical names:
verproside

External chemical identifiers:
CID:12000799, ChEMBL:CHEMBL1082144, ChEBI:69798, ZINC:ZINC000049777014, FDASRS:96K9991JMW, SureChEMBL:SCHEMBL2449966, MolPort-019-937-234

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H26O13/c23-6-12-14(27)15(28)16(29)21(32-12)34-20-13-9(3-4-31-20)17(18-22(13,7-24)35-18)33-19(30)8-1-2-10(25)11(26)5-8/h1-5,9,12-18,20-21,23-29H,6-7H2/t9-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1

InChIKey:
DBUOUVZMYWYRRI-YWEKDMGLSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]CO))O[C@H]3[C@H]6OC=O)cccccc6)O))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@]1(C)O[C@H]1C, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2C=COC(OC3CCCCO3)C2C2OC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C2CCOC(OC3CCCCO3)C2C2OC12)C1CCCCC1

Scaffold Graph level:
CC(CC1C2CC2C2C(CC3CCCCC3)CCCC12)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.759

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Chemical structure download