Mauritianin

Details

• Internal ID: 758efd7d-0df1-44a8-9c53-7d554f2edebc
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3
• InChI Key: WRXVPTMENPZUIZ-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₁₉
• Molecular Weight: 740.70 g/mol
• Exact Mass: 740.21637904 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -2.00

Synonyms

• 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• Mauritianin
• Kaempferol 3-O-(2,6-di-O-alpha-L-rhamnopyranosyl)-beta-D-galactopyranoside
• Kaempferol 3-O-(2,6-di-O-.alpha.-L-rhamnopyranosyl)-.beta.- D-galactopyranoside
• Compound NP-007198
• MEGxp0_001432
• CHEMBL2005346
• ACon1_002437
• CHEBI:169541
• AKOS040739524
• NSC-641258
• Kaempferol 3-(2G-rhamnosylrobinobioside)
• NCI60_013917
• B0005-465820
• 3-O-[2,6-Di-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl] kaempferol
• Kaempferol 3-O-(2,6-di-O-alpha-L-rhamnopyranosyl)-beta- D-galactopyranoside
• 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2,6-bis-O-(6-deoxyhexopyranosyl)hexopyranoside

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.39%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.24%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.80%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.63%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.39%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.23%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.15%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	94.25%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.60%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.58%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.67%	95.56%
CHEMBL3194	P02766	Transthyretin	85.61%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.00%	97.36%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.38%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.26%	95.78%
CHEMBL242	Q92731	Estrogen receptor beta	82.41%	98.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.23%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.08%	90.00%

Plants that contains it

• Alangium kurzii
• Catharanthus roseus
• Cerbera manghas
• Chenopodium album
• Chenopodium quinoa
• Clitoria ternatea
• Diospyros rhombifolia
• Galega officinalis
• Glycine max
• Guioa crenulata
• Lysimachia mauritiana
• Lysimachia nummularia
• Onobrychis viciifolia
• Rinorea anguifera

Cross-Links

• PubChem: 5459192
• LOTUS: LTS0207966
• wikiData: Q105311629