Summary

IMPPAT Phytochemical identifier: IMPHY003252

Phytochemical name: Tremuloidin

Synonymous chemical names:
tremuloidin

External chemical identifiers:
CID:3083619, ChEMBL:CHEMBL516994, ChEBI:155892, ZINC:ZINC000015657775, FDASRS:F2UU914Q2B, SureChEMBL:SCHEMBL1055081

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1

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

InChIKey:
FWPNCAYVELBDRB-BFMVXSJESA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6CO)))))))))[C@@H][C@H][C@@H]6O))O))OC=O)cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCOC1Oc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCOC1OC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1CC1CCCCC1)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: 1.381

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Chemical structure download