Summary

IMPPAT Phytochemical identifier: IMPHY008802

Phytochemical name: Regaloside B

Synonymous chemical names:
regaloside b

External chemical identifiers:
CID:5459143

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Chemical structure information

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

InChI:
InChI=1S/C20H26O11/c1-11(22)28-9-14(30-20-19(27)18(26)17(25)15(8-21)31-20)10-29-16(24)7-4-12-2-5-13(23)6-3-12/h2-7,14-15,17-21,23,25-27H,8-10H2,1H3/b7-4+/t14-,15?,17?,18?,19?,20?/m0/s1

InChIKey:
YQKQOLPNKNHLBO-KRJCNZRASA-N

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

Functional groups:
CO, COC(C)=O, 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)OCCOC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCOC1CCCCO1

Scaffold Graph level:
CC(CCCCC1CCCCC1)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: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.692

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Chemical structure download