[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
| Internal ID | e79f05aa-abb6-4278-95bd-dc4c67c4c33b |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H38O11/c1-22-32(50-38(41)24-15-11-8-12-16-24)25-19-28-34(48-21-47-28)36(46-6)30(25)31-26(20-27(43-3)33(44-4)35(31)45-5)37(39(22,2)42)49-29(40)18-17-23-13-9-7-10-14-23/h7-20,22,32,37,42H,21H2,1-6H3/b18-17+/t22-,32+,37-,39-/m0/s1 |
| InChI Key | USCJUCNOMSERNX-HCFZQKDASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H38O11 |
| Molecular Weight | 682.70 g/mol |
| Exact Mass | 682.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.71 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/7a91b6d0-2623-11ee-be4e-abaddedf2598.jpg "2D Structure of [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | - | 0.7478 | 74.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7445 | 74.45% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8479 | 84.79% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9893 | 98.93% |
| P-glycoprotein inhibitior | + | 0.9263 | 92.63% |
| P-glycoprotein substrate | - | 0.5152 | 51.52% |
| CYP3A4 substrate | + | 0.6884 | 68.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | + | 0.8441 | 84.41% |
| CYP2C9 inhibition | + | 0.6962 | 69.62% |
| CYP2C19 inhibition | - | 0.5422 | 54.22% |
| CYP2D6 inhibition | - | 0.6828 | 68.28% |
| CYP1A2 inhibition | - | 0.8778 | 87.78% |
| CYP2C8 inhibition | + | 0.8735 | 87.35% |
| CYP inhibitory promiscuity | + | 0.6068 | 60.68% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Danger | 0.4779 | 47.79% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | - | 0.7732 | 77.32% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7822 | 78.22% |
| Micronuclear | + | 0.7674 | 76.74% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6447 | 64.47% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8915 | 89.15% |
| Acute Oral Toxicity (c) | III | 0.4286 | 42.86% |
| Estrogen receptor binding | + | 0.8629 | 86.29% |
| Androgen receptor binding | + | 0.7606 | 76.06% |
| Thyroid receptor binding | + | 0.7049 | 70.49% |
| Glucocorticoid receptor binding | + | 0.8156 | 81.56% |
| Aromatase binding | + | 0.5534 | 55.34% |
| PPAR gamma | + | 0.7774 | 77.74% |
| Honey bee toxicity | - | 0.7055 | 70.55% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 99.09% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.00% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.58% | 92.98% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.41% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.70% | 93.99% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 93.51% | 89.44% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.09% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.82% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.25% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.42% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.66% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.55% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.25% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.95% | 83.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.89% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.45% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.40% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.35% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.70% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.33% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.26% | 89.50% |
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