Summary

IMPPAT Phytochemical identifier: IMPHY007401

Phytochemical name: Populin

Synonymous chemical names:
populin, populin (salicin benzoate)

External chemical identifiers:
CID:92735, ChEBI:8333, ZINC:ZINC000004098879, FDASRS:XC8BY5AX02, SureChEMBL:SCHEMBL2534979, MolPort-006-110-516

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Chemical structure information

SMILES:
OCc1ccccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1

InChIKey:
HHSKNLJWHGXWPK-BFMVXSJESA-N

DeepSMILES:
OCcccccc6O[C@@H]O[C@H]COC=O)cccccc6)))))))))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC2CCCCC2)C1)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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.125

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Chemical structure download