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Poncirin

CAT: 0926-FP65442-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FP65442-02Size:10 mg
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CAS Number
14941-08-3
Synonyms
Isosakuranetin-7-neohesperidoside
MDL Number
MFCD23380546
Smiles
C[C@H]1[C@@H] ([C@H] ([C@H] ([C@@H] (O1) O[C@@H]2[C@H] ([C@@H] ([C@H] (O[C@H]2OC3=CC (=C4C (=O) C[C@H] (OC4=C3) C5=CC=C (C=C5) OC) O) CO) O) O) O) O) O
Molecular Formula
C28H34O14
Molecular Weight
594.56 g/mol
Controlled
No

Chemical Information

Poncirin

(2S)-poncirin is a flavanone glycoside that is 4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (alpha-L-rhamnopyranosyl-(12)-beta-D-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of Poncirus trifoliata and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E2 and interleukin-6 (IL-6) production. It has a role as a plant metabolite. It is a member of 4'-methoxyflavanones, a neohesperidoside, a monomethoxyflavanone, a disaccharide derivative and a flavanone glycoside. It is functionally related to a 4'-methoxy-5,7-dihydroxyflavanone.

CAS Number14941-08-3
PubChem CID442456
IUPAC Name(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Molecular FormulaC28H34O14
Molecular Weight594.6
XLogP-0.2
Topological Polar Surface Area214
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity900
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
InChI
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
InChIKey
NLAWPKPYBMEWIR-SKYQDXIQSA-N
Chemical Structure
2D Structure
2D structure of Poncirin
CAS: 14941-08-3
CID: 442456
Formula: C28H34O14
MW: 594.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.6
XLogP3-0.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass594.19485575
Monoisotopic Mass594.19485575
Topological Polar Surface Area214 Ų
Heavy Atom Count42
Formal Charge0
Complexity900
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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XP163688Poncimarin
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Alternative Products

CatalogName
BA3072-5Poncirin
HY-N2258RPoncirin (Standard)
GTR19269116Poncirin 6''-O-beta-D-glucopyranoside

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