Summary

IMPPAT Phytochemical identifier: IMPHY000912

Phytochemical name: Paederoside

Synonymous chemical names:
paederoside

External chemical identifiers:
CID:442432, ChEMBL:CHEMBL517133, ChEBI:7888, ZINC:ZINC000004098349, SureChEMBL:SCHEMBL422181, MolPort-001-741-059

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)COC(=O)SC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

InChIKey:
OJISWUQNQQWEND-FCVLBCLDSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5OC8=O)))))COC=O)SC)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=CC, CO, COC(=O)SC, CO[C@H](C)O[C@H]1C[C@@H]2COC(=O)C2=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C=CC3C(OC4CCCCO4)OC=C1C23

Scaffold Graph/Node level:
OC1OC2CCC3C(OC4CCCCO4)OCC1C23

Scaffold Graph level:
CC1CC2CCC3C(CC4CCCCC4)CCC1C23

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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: 2.784

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Chemical structure download