Summary

IMPPAT Phytochemical identifier: IMPHY007566

Phytochemical name: Pimentol

Synonymous chemical names:
pimentol

External chemical identifiers:
CID:9917512, ChEMBL:CHEMBL498040, ChEBI:175810, ZINC:ZINC000034027235, FDASRS:3U53LNA6A3, MolPort-046-153-815

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Chemical structure information

SMILES:
C=CCc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)OC)O

InChI:
InChI=1S/C23H26O12/c1-3-4-10-5-14(32-2)18(27)15(6-10)34-23-21(30)20(29)19(28)16(35-23)9-33-22(31)11-7-12(24)17(26)13(25)8-11/h3,5-8,16,19-21,23-30H,1,4,9H2,2H3/t16-,19-,20+,21-,23-/m1/s1

InChIKey:
LFQREKVEOMIWQF-JTLUYSSBSA-N

DeepSMILES:
C=CCcccO[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6)OC)))O

Functional groups:
C=CC, CO, cC(=O)OC, cO, cOC, 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: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.645

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Chemical structure download