[(8S,9S,10S,11R)-11-hexanoyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate
| Internal ID | 1f64ecf1-969f-4109-9322-f8b479338ad0 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(8S,9S,10S,11R)-11-hexanoyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H42O11/c1-8-9-11-16-26(37)46-29-20(2)36(3,39)34(47-35(38)21-14-12-10-13-15-21)23-18-24(40-4)30(41-5)32(42-6)28(23)27-22(29)17-25-31(33(27)43-7)45-19-44-25/h10,12-15,17-18,20,29,34,39H,8-9,11,16,19H2,1-7H3/t20-,29+,34-,36-/m0/s1 |
| InChI Key | DQEHPZKNOFATMB-AXCPMRAESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H42O11 |
| Molecular Weight | 650.70 g/mol |
| Exact Mass | 650.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.58 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(8S,9S,10S,11R)-11-hexanoyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/8b986470-2593-11ee-b607-2b003a28aa1f.jpg "2D Structure of [(8S,9S,10S,11R)-11-hexanoyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.7081 | 70.81% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7966 | 79.66% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8279 | 82.79% |
| OATP1B3 inhibitior | + | 0.9060 | 90.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9913 | 99.13% |
| P-glycoprotein inhibitior | + | 0.9137 | 91.37% |
| P-glycoprotein substrate | + | 0.6631 | 66.31% |
| CYP3A4 substrate | + | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | + | 0.6883 | 68.83% |
| CYP2C9 inhibition | - | 0.6158 | 61.58% |
| CYP2C19 inhibition | - | 0.7356 | 73.56% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.8172 | 81.72% |
| CYP2C8 inhibition | + | 0.8533 | 85.33% |
| CYP inhibitory promiscuity | - | 0.6881 | 68.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4999 | 49.99% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9199 | 91.99% |
| Skin irritation | - | 0.7748 | 77.48% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6482 | 64.82% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5716 | 57.16% |
| skin sensitisation | - | 0.8853 | 88.53% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8316 | 83.16% |
| Acute Oral Toxicity (c) | III | 0.5367 | 53.67% |
| Estrogen receptor binding | + | 0.7957 | 79.57% |
| Androgen receptor binding | + | 0.6901 | 69.01% |
| Thyroid receptor binding | + | 0.5800 | 58.00% |
| Glucocorticoid receptor binding | + | 0.8680 | 86.80% |
| Aromatase binding | + | 0.6644 | 66.44% |
| PPAR gamma | + | 0.6721 | 67.21% |
| Honey bee toxicity | - | 0.7971 | 79.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.96% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.57% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 95.97% | 89.76% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.96% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.95% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.37% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.06% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.76% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.37% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.94% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.32% | 92.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.81% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.94% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.13% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.69% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.65% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.45% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.38% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.26% | 82.38% |
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