Vitexin-2''-O-rhamnoside

Details

• Internal ID: 82774985-fd0d-4923-bc5b-6397826c083a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
• IUPAC Name: 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): 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]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16-,19-,20-,21-,22+,23+,25+,26-,27+/m1/s1
• InChI Key: LYGPBZVKGHHTIE-DXVLAMBPSA-N
• Popularity: 58 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₄
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.16355563 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: -0.90

Synonyms

There are no found synonyms.

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	99.17%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.32%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.22%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.76%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.58%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.14%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.54%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.09%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.09%	99.15%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.59%	91.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.95%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.31%	91.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.47%	96.21%
CHEMBL242	Q92731	Estrogen receptor beta	83.32%	98.35%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.45%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.73%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.27%	97.09%

Plants that contains it

• Clusia sandiensis
• Crataegus monogyna
• Crataegus pinnatifida
• Diospyros kaki
• Euchresta tubulosa
• Glycine max
• Passiflora coactilis
• Passiflora palmeri

Cross-Links

• PubChem: 129661210
• LOTUS: LTS0108456
• wikiData: Q104392422