1-Propanone, 1-[4-[[4,6-O-[[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-beta-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-phenyl-

Details

• Internal ID: b115de34-f944-46c8-833a-70921bad4f8f
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
• InChI: InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2
• InChI Key: UJNCWORGHSATHA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₀O₁₇
• Molecular Weight: 722.60 g/mol
• Exact Mass: 722.14829948 g/mol
• Topological Polar Surface Area (TPSA): 290.00 Ų
• XlogP: 2.70

Synonyms

• SCH 644342
• 1-Propanone, 1-[4-[[4,6-O-[[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-beta-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-phenyl-
• 1-Propanone, 1-(4-((4,6-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)hexopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-phenyl-
• 607391-94-6
• SCH-644342
• DTXSID901100353
• LMPK12120466
• AKOS040760825
• [3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-octahydroxy-[?]dione
• 1-[4-[[4,6-O-[[(1S)-4,4',5,5',6,6'-Hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-beta-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-phenyl-1-propanone
• Dibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-9,17-dione, 13-[3,5-dihydroxy-4-(1-oxo-3-phenylpropyl)phenoxy]-11,11a,13,14,15,15a-hexahydro-2,3,4,5,6,7,14,15-octahydroxy-

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	99.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.03%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.75%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.56%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.40%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.33%	99.15%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	91.92%	92.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.31%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.06%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.85%	89.00%
CHEMBL4208	P20618	Proteasome component C5	88.68%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.25%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.83%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.68%	95.50%
CHEMBL230	P35354	Cyclooxygenase-2	85.48%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.19%	97.09%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.38%	96.37%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.09%	94.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.23%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.83%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.78%	99.23%

Plants that contains it

• Stylogyne ardisioides
• Thonningia sanguinea

Cross-Links

• PubChem: 511659
• LOTUS: LTS0059766
• wikiData: Q105274048