3-[2-O-(4-Hydroxybenzoyl)-alpha-L-rhamnopyranosyloxy]-3',4',5,5',7-pentahydroxyflavone

Details

• Internal ID: a192e853-edf6-41f3-b1c0-0073780e7975
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 4-hydroxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC=C(C=C5)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC=C(C=C5)O)O)O
• InChI: InChI=1S/C28H24O14/c1-10-20(34)23(37)26(41-27(38)11-2-4-13(29)5-3-11)28(39-10)42-25-22(36)19-15(31)8-14(30)9-18(19)40-24(25)12-6-16(32)21(35)17(33)7-12/h2-10,20,23,26,28-35,37H,1H3/t10-,20-,23+,26+,28-/m0/s1
• InChI Key: MDEFRVBQLGCTRF-XGBTXLNFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₁₄
• Molecular Weight: 584.50 g/mol
• Exact Mass: 584.11660544 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 2.40

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
CHEMBL1951	P21397	Monoamine oxidase A	99.82%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.23%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	99.23%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.53%	89.00%
CHEMBL3194	P02766	Transthyretin	96.76%	90.71%
CHEMBL2581	P07339	Cathepsin D	96.70%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.47%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.15%	94.00%
CHEMBL4208	P20618	Proteasome component C5	92.21%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.14%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.59%	94.73%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	90.53%	97.53%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.34%	94.42%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.31%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.89%	83.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.44%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.41%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.09%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.24%	96.09%
CHEMBL4530	P00488	Coagulation factor XIII	82.48%	96.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.36%	93.10%

Plants that contains it

• Angelica lucida
• Brocchia cinerea
• Castanea sativa
• Daphniphyllum paxianum
• Hymenoxys insignis
• Lespedeza bicolor
• Limonium sinense
• Mimusops caffra
• Neonauclea sessilifolia
• Nerine bowdenii
• Sesbania bispinosa
• Solidago serotina
• Sorbaria sorbifolia
• Strophanthus kombe
• Veronica arvensis

Cross-Links

• PubChem: 101044324
• NPASS: NPC11669
• LOTUS: LTS0180381
• wikiData: Q105161632