vitexin-4'-O-rhamnoside

Details

• Internal ID: a790f27d-7f90-49d3-ad6c-e86c16f2b104
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C(=C(C=C4O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H](C([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C(=C(C=C4O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
• InChI: InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21?,22-,23+,24+,26-,27-/m0/s1
• InChI Key: ZIIBNXKQZAUBRD-OWUGSBJYSA-N
• Popularity: 4 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: -1.10

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	99.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.11%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.05%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.23%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.42%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.37%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	91.91%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	91.25%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.98%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.40%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.04%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.78%	97.36%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	82.84%	89.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.73%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.81%	96.21%

Plants that contains it

• Crataegus microphylla
• Crataegus monogyna

Cross-Links

• PubChem: 13589028
• LOTUS: LTS0236866
• wikiData: Q105376377