3,4,7-Trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-5-ene-11,16-dione
| Internal ID | a1180e73-b361-4328-90ec-15a4b1f6008b |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-5-ene-11,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22N2O9S2/c1-29-10-5-3-8(13(25)14(10)30-2)15-12-17(26)22-20(33-32-15,18(27)21-12)7-19(28)11(24)6-4-9(23)16(19)31-22/h3-6,9,11-12,15-16,23-25,28H,7H2,1-2H3,(H,21,27) |
| InChI Key | PPQRKKLHNNMQJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N2O9S2 |
| Molecular Weight | 498.50 g/mol |
| Exact Mass | 498.07667263 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.40 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,4,7-Trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-5-ene-11,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ffdc7c70-847b-11ee-9d96-4131b45b11c2.jpg "2D Structure of 3,4,7-Trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-5-ene-11,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7716 | 77.16% |
| Caco-2 | - | 0.7949 | 79.49% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4302 | 43.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6123 | 61.23% |
| P-glycoprotein substrate | + | 0.6425 | 64.25% |
| CYP3A4 substrate | + | 0.6831 | 68.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8130 | 81.30% |
| CYP3A4 inhibition | + | 0.7234 | 72.34% |
| CYP2C9 inhibition | - | 0.6790 | 67.90% |
| CYP2C19 inhibition | - | 0.6248 | 62.48% |
| CYP2D6 inhibition | - | 0.8637 | 86.37% |
| CYP1A2 inhibition | - | 0.6893 | 68.93% |
| CYP2C8 inhibition | + | 0.4686 | 46.86% |
| CYP inhibitory promiscuity | - | 0.6800 | 68.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5481 | 54.81% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.9618 | 96.18% |
| Skin irritation | - | 0.7619 | 76.19% |
| Skin corrosion | - | 0.9162 | 91.62% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6586 | 65.86% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8270 | 82.70% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7162 | 71.62% |
| Acute Oral Toxicity (c) | III | 0.5648 | 56.48% |
| Estrogen receptor binding | + | 0.6818 | 68.18% |
| Androgen receptor binding | + | 0.7002 | 70.02% |
| Thyroid receptor binding | + | 0.6145 | 61.45% |
| Glucocorticoid receptor binding | + | 0.7339 | 73.39% |
| Aromatase binding | - | 0.5211 | 52.11% |
| PPAR gamma | + | 0.6226 | 62.26% |
| Honey bee toxicity | - | 0.8069 | 80.69% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8454 | 84.54% |
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 | 98.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.41% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.32% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.65% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.17% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.60% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.55% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.65% | 90.20% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.49% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.20% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.04% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.99% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.67% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.14% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.08% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.13% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.08% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.05% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.14% | 94.75% |
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 | 73029422 |
| LOTUS | LTS0062960 |
| wikiData | Q104195190 |