(8S,9S,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,8-diol
| Internal ID | c2f9cad0-a2be-4014-8f5c-292f7eff20f1 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (8S,9S,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O7/c1-10-6-12-7-15-21(29-9-28-15)22(27-5)16(12)17-13(18(23)11(10)2)8-14(25-3)20(26-4)19(17)24/h7-8,10-11,18,23-24H,6,9H2,1-5H3/t10-,11-,18-/m0/s1 |
| InChI Key | WBQJPXJXRZZHSP-FHGNATFXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (8S,9S,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/6c09c060-8154-11ee-aa2a-798826d45fd5.jpg "2D Structure of (8S,9S,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,8-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9558 | 95.58% |
| Caco-2 | + | 0.8116 | 81.16% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5786 | 57.86% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.9132 | 91.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8483 | 84.83% |
| P-glycoprotein inhibitior | - | 0.5479 | 54.79% |
| P-glycoprotein substrate | - | 0.8023 | 80.23% |
| CYP3A4 substrate | + | 0.6075 | 60.75% |
| CYP2C9 substrate | - | 0.5875 | 58.75% |
| CYP2D6 substrate | + | 0.4083 | 40.83% |
| CYP3A4 inhibition | - | 0.5120 | 51.20% |
| CYP2C9 inhibition | + | 0.7393 | 73.93% |
| CYP2C19 inhibition | + | 0.6479 | 64.79% |
| CYP2D6 inhibition | + | 0.5993 | 59.93% |
| CYP1A2 inhibition | + | 0.5195 | 51.95% |
| CYP2C8 inhibition | + | 0.6185 | 61.85% |
| CYP inhibitory promiscuity | + | 0.7720 | 77.20% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9508 | 95.08% |
| Carcinogenicity (trinary) | Non-required | 0.4281 | 42.81% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8915 | 89.15% |
| Skin irritation | - | 0.7771 | 77.71% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.5508 | 55.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4422 | 44.22% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8033 | 80.33% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8714 | 87.14% |
| Acute Oral Toxicity (c) | III | 0.6070 | 60.70% |
| Estrogen receptor binding | + | 0.7574 | 75.74% |
| Androgen receptor binding | - | 0.5410 | 54.10% |
| Thyroid receptor binding | + | 0.7453 | 74.53% |
| Glucocorticoid receptor binding | + | 0.7350 | 73.50% |
| Aromatase binding | + | 0.5293 | 52.93% |
| PPAR gamma | + | 0.7382 | 73.82% |
| Honey bee toxicity | - | 0.7625 | 76.25% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6251 | 62.51% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 98.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 92.54% | 82.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.92% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.48% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.13% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.57% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.57% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.08% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.42% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.94% | 95.89% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 86.69% | 96.76% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 85.30% | 94.03% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.05% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.02% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.58% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.88% | 89.50% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.86% | 88.48% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.15% | 95.78% |
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 | 46844697 |
| LOTUS | LTS0262882 |
| wikiData | Q105300936 |