Summary

IMPPAT Phytochemical identifier: IMPHY001868

Phytochemical name: Salicortin

Synonymous chemical names:
salicortin

External chemical identifiers:
CID:115158, FDASRS:YI29948E0Q, SureChEMBL:SCHEMBL6888986, MolPort-001-740-840

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H24O10/c21-9-13-15(23)16(24)17(25)18(30-13)29-12-6-2-1-5-11(12)10-28-19(26)20(27)8-4-3-7-14(20)22/h1-2,4-6,8,13,15-18,21,23-25,27H,3,7,9-10H2/t13-,15-,16+,17-,18-,20?/m1/s1

InChIKey:
CZDNLUMNELLDDD-QZFWYPLZSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6COC=O)CO)C=CCCC6=O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC=CC1C(=O)OCc1ccccc1OC1CCCCO1

Scaffold Graph/Node level:
OC1CCCCC1C(O)OCC1CCCCC1OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1C(C)CCC1CCCCC1CC1CCCCC1

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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: 2.023

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Chemical structure download