[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3S,5S,6R,8S)-6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

Details

• Internal ID: c603e2d9-7826-4d30-94aa-85ecde4f652a
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3S,5S,6R,8S)-6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
• SMILES (Canonical): CC12CC3(C4CC1(C4(C(O2)O3)CO)OC5C(C(C(C(O5)COC(=O)C6=CC(=C(C=C6)O)OC)O)O)O)O
• SMILES (Isomeric): C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC(=C(C=C6)O)OC)O)O)O)O
• InChI: InChI=1S/C24H30O13/c1-21-8-23(31)14-6-24(21,22(14,9-25)20(36-21)37-23)35-19-17(29)16(28)15(27)13(34-19)7-33-18(30)10-3-4-11(26)12(5-10)32-2/h3-5,13-17,19-20,25-29,31H,6-9H2,1-2H3/t13-,14+,15-,16+,17-,19+,20-,21+,22+,23-,24-/m1/s1
• InChI Key: OOVJYHFTGMUDDQ-PHWFTUJASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₁₃
• Molecular Weight: 526.50 g/mol
• Exact Mass: 526.16864101 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: -2.00

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	99.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.37%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.87%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.82%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	90.73%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.80%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.60%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.96%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.86%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.38%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.75%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.16%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.55%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.14%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.71%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	84.69%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.37%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.00%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.86%	96.00%
CHEMBL2535	P11166	Glucose transporter	82.83%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.23%	92.62%

Plants that contains it

• Paeonia suffruticosa

Cross-Links

• PubChem: 46882884
• LOTUS: LTS0197640
• wikiData: Q105195649