Summary

IMPPAT Phytochemical identifier: IMPHY002946

Phytochemical name: Picroside IV

Synonymous chemical names:
picroside iv

External chemical identifiers:
CID:23928135, ZINC:ZINC000038139738, MolPort-001-741-471

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Chemical structure information

SMILES:
OC[C@@]12O[C@H]2[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C24H28O12/c25-10-24-16-13(17(28)21(24)36-24)7-8-32-22(16)35-23-20(31)19(30)18(29)14(34-23)9-33-15(27)6-3-11-1-4-12(26)5-2-11/h1-8,13-14,16-23,25-26,28-31H,9-10H2/b6-3+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1

InChIKey:
AKYYFSOMEOHPPO-LQQBYVAQSA-N

DeepSMILES:
OC[C@]O[C@H]3[C@H][C@H][C@@H]6[C@@H]OC=C6)))O[C@@H]O[C@H]COC=O)/C=C/cccccc6))O))))))))))[C@H][C@@H][C@H]6O))O))O)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(OC2OC=CC3CC4OC4C32)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2OCCC3CC4OC4C32)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CCCC3CC4CC4C23)C1

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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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.569

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Chemical structure download