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Neochilenin

CAT: 0804-HY-N11799Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N11799Size:1 Each
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Description
Neochilenin (3-O-Methylquercetin 4 '-O-glucoside) is a glycoside of 3-O-methylquercetin, which can be isolated from the sub-family Cereoideae (Cactaceae) . [1].
CAS Number
22255-19-2
Product Name Alternative
3-O-Methylquercetin 4′-O-glucoside
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/neochilenin.html
Solubility
10 mM in DMSO
Smiles
COC1=C(C2=CC(O)=C(C=C2)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)OC4=CC(O)=CC(O)=C4C1=O
Molecular Formula
C22H22O12
Molecular Weight
478.40
References & Citations
[1]Iwashina T, Ootani S, Hayashi K. Neochilenin, a new glycoside of 3-O-methylquercetin, and other flavonols in the tepals of Neochilenia, Neoporteria and Parodia species (Cactaceae) [J]. The botanical magazine= Shokubutsu-gaku-zasshi, 1984, 97: 23-30.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Neochilenin
CAS Number22255-19-2
PubChem CID44559783
IUPAC Name5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methoxychromen-4-one
Molecular FormulaC22H22O12
Molecular Weight478.4
XLogP0.7
Topological Polar Surface Area196
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity773
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H22O12/c1-31-21-17(28)15-11(26)5-9(24)6-13(15)32-20(21)8-2-3-12(10(25)4-8)33-22-19(30)18(29)16(27)14(7-23)34-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22-/m1/s1
InChIKey
PCBCGLHWIGZJQI-UKWZQOBBSA-N
Chemical Structure
2D Structure
2D structure of Neochilenin
CAS: 22255-19-2
CID: 44559783
Formula: C22H22O12
MW: 478.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.4
XLogP30.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass478.11112613
Monoisotopic Mass478.11112613
Topological Polar Surface Area196 Ų
Heavy Atom Count34
Formal Charge0
Complexity773
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19218547-01Neochilenin

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