[(1R,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (2R)-2-methylbutanoate
Internal ID | 462dbab6-e601-464e-a3f5-75a7559dc0ba |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(1R,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (2R)-2-methylbutanoate |
SMILES (Canonical) | CCC(C)C(=O)OC1C(C(CC2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C |
SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=O)[C@]23COC4=C3C1=CC5=C4OCO5)OC)OC)C)C |
InChI | InChI=1S/C27H32O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h9-10,13-15,21H,7-8,11-12H2,1-6H3/t13-,14-,15-,21-,27-/m1/s1 |
InChI Key | JHTGXHCLRHKLER-PESVFREGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H32O8 |
Molecular Weight | 484.50 g/mol |
Exact Mass | 484.20971797 g/mol |
Topological Polar Surface Area (TPSA) | 89.50 Ų |
XlogP | 4.30 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.02% | 96.77% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.54% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.45% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.95% | 96.61% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.89% | 94.80% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.57% | 92.62% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.39% | 97.09% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.58% | 98.75% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.70% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.56% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.54% | 86.33% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.03% | 96.47% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.83% | 95.71% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.05% | 89.50% |
CHEMBL2535 | P11166 | Glucose transporter | 84.77% | 98.75% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.26% | 91.19% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.44% | 96.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.36% | 94.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.06% | 97.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.71% | 95.89% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.62% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Kadsura coccinea |
PubChem | 162938895 |
LOTUS | LTS0243076 |
wikiData | Q105128218 |