Summary

IMPPAT Phytochemical identifier: IMPHY008777

Phytochemical name: Regaloside A

Synonymous chemical names:
regaloside a

External chemical identifiers:
CID:5459131, ChEMBL:CHEMBL1991531

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Chemical structure information

SMILES:
OCC1OC(OC[C@@H](COC(=O)/C=C/c2ccc(cc2)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13?,15?,16?,17?,18?/m1/s1

InChIKey:
PADHSFRQMFRWLS-MUWVXHEGSA-N

DeepSMILES:
OCCOCOC[C@@H]COC=O)/C=C/cccccc6))O))))))))))O))))CCC6O))O))O

Functional groups:
CO, COC(C)OC, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCCCOC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCCOC1CCCCO1

Scaffold Graph level:
CC(CCCCCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Glycerolipids

ClassyFire Subclass: Glycosylglycerols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Phenylethanoids

NP-Likeness score: 1.67

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Chemical structure download