6''-Acetylapiin

Details

• Internal ID: 9bc1688b-0025-4e89-8885-f1c625ecdf5d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)OC5C(C(CO5)(CO)O)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O
• InChI: InChI=1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1
• InChI Key: IJUKPRHUCJJFTO-HMZWGCPASA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₁₅
• Molecular Weight: 606.50 g/mol
• Exact Mass: 606.15847025 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: -0.30

Synonyms

• [(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• CHEBI:191677

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	99.65%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.90%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.00%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.89%	94.00%
CHEMBL2581	P07339	Cathepsin D	96.58%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.75%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	94.79%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.04%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.56%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.35%	86.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.87%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.83%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.58%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.89%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.60%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.49%	99.23%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.07%	86.92%
CHEMBL340	P08684	Cytochrome P450 3A4	85.04%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	83.42%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.27%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.92%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.51%	90.71%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.12%	80.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.67%	95.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.51%	97.21%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.29%	95.83%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.68%	95.78%

Plants that contains it

• Atroxima liberica
• Bergenia crassifolia
• Christisonia bicolor
• Convallaria majalis
• Corynanthe pachyceras
• Crotalaria orixensis
• Isodon angustifolius
• Lawsonia inermis
• Licaria brasiliensis
• Linum salsoloides
• Palafoxia texana
• Petroselinum crispum
• Sanguisorba officinalis
• Scutellaria sieberi
• Smilax bracteata
• Tynanthus panurensis
• Vepris nobilis

Cross-Links

• PubChem: 10531745
• NPASS: NPC134730
• LOTUS: LTS0064870
• wikiData: Q105114140