5,14-Dihydroxy-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-one
| Internal ID | 7681d686-95bf-4dce-a446-0916a7400012 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 5,14-dihydroxy-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O7/c1-10-7-12-8-14(23)19(26-3)21(28-5)16(12)17-13(18(25)11(10)2)9-15(24)20(27-4)22(17)29-6/h8-11,23-24H,7H2,1-6H3 |
| InChI Key | OCNZCMPOJIYNQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5,14-Dihydroxy-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/6b1a3e00-80c0-11ee-9d56-53450384882f.jpg "2D Structure of 5,14-Dihydroxy-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.7906 | 79.06% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7082 | 70.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7056 | 70.56% |
| P-glycoprotein inhibitior | - | 0.5783 | 57.83% |
| P-glycoprotein substrate | - | 0.8998 | 89.98% |
| CYP3A4 substrate | + | 0.5462 | 54.62% |
| CYP2C9 substrate | - | 0.5852 | 58.52% |
| CYP2D6 substrate | - | 0.6831 | 68.31% |
| CYP3A4 inhibition | - | 0.7601 | 76.01% |
| CYP2C9 inhibition | - | 0.7809 | 78.09% |
| CYP2C19 inhibition | - | 0.5742 | 57.42% |
| CYP2D6 inhibition | - | 0.6491 | 64.91% |
| CYP1A2 inhibition | + | 0.9451 | 94.51% |
| CYP2C8 inhibition | - | 0.8279 | 82.79% |
| CYP inhibitory promiscuity | - | 0.5813 | 58.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9020 | 90.20% |
| Carcinogenicity (trinary) | Non-required | 0.5641 | 56.41% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.5474 | 54.74% |
| Skin irritation | - | 0.6430 | 64.30% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4182 | 41.82% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | - | 0.8945 | 89.45% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8261 | 82.61% |
| Acute Oral Toxicity (c) | III | 0.5441 | 54.41% |
| Estrogen receptor binding | + | 0.8402 | 84.02% |
| Androgen receptor binding | - | 0.5071 | 50.71% |
| Thyroid receptor binding | + | 0.6086 | 60.86% |
| Glucocorticoid receptor binding | + | 0.7534 | 75.34% |
| Aromatase binding | - | 0.5439 | 54.39% |
| PPAR gamma | + | 0.6899 | 68.99% |
| Honey bee toxicity | - | 0.8863 | 88.63% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 95.23% | 95.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.96% | 96.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 92.02% | 96.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.52% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.37% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.80% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.91% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.83% | 99.17% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.27% | 91.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.95% | 90.71% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.14% | 91.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.95% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.39% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.84% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.56% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.09% | 99.23% |
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.
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| There are no matching plants. |
| PubChem | 75215360 |
| LOTUS | LTS0023562 |
| wikiData | Q105189484 |