Summary

IMPPAT Phytochemical identifier: IMPHY010574

Phytochemical name: Rhododendrin

Synonymous chemical names:
betuloside, rhododendrin

External chemical identifiers:
CID:442538, ChEMBL:CHEMBL1086682, ChEBI:8832, FDASRS:5I7QR8C454

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1

InChIKey:
KLLYDTMVSVIJEH-YYMOATHLSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CCcccccc6))O)))))))C)))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCOC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(CCCOC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.712

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Chemical structure download