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Regaloside B

CAT: 0013-GTR19156636-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19156636-02Size:500 mg
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Description
Regaloside B can inhibit the expression of iNOS and COX-2. Regaloside B is a phenylpropanoid isolated from Lilium longiflorum.It has anti-inflammatory activity.
CAS Number
114420-67-6
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (226.03 mM)
Smiles
O[C@H] ([C@H] ([C@@H] ([C@@H] (CO) O1) O) O) [C@@H]1O[C@H] (COC (/C=C/C2=CC=C (O) C=C2) =O) COC (C) =O
Molecular Formula
C20H26O11
Molecular Weight
442.4
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Regaloside B

Regaloside B has been reported in Lilium auratum and Lilium brownii with data available.

CAS Number114420-67-6
PubChem CID5459143
IUPAC Name[(2S)-3-acetyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular FormulaC20H26O11
Molecular Weight442.4
XLogP-0.5
Topological Polar Surface Area172
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count31
Formal Charge0
Complexity602
SMILES
CC(=O)OC[C@@H](COC(=O)/C=C/C1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)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
Chemical Structure
2D Structure
2D structure of Regaloside B
CAS: 114420-67-6
CID: 5459143
Formula: C20H26O11
MW: 442.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.4
XLogP3-0.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass442.14751164
Monoisotopic Mass442.14751164
Topological Polar Surface Area172 Ų
Heavy Atom Count31
Formal Charge0
Complexity602
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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