1,6,17,19-Tetrahydroxy-7-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione
| Internal ID | 27b35281-49e7-4004-b004-caf7cef50b9e |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 1,6,17,19-tetrahydroxy-7-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O7/c1-6-5-9(21)11-12(14(6)22)16-18(26-16)19(25)13(11)15(23)7-3-2-4-8(20)10(7)17(19)24/h2-4,6,13-14,16-18,20,22,24-25H,5H2,1H3 |
| InChI Key | BTQRYNYWJXULFC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | 0.02 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,6,17,19-Tetrahydroxy-7-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c8d13a20-82df-11ee-9cea-cda09c0542c5.jpg "2D Structure of 1,6,17,19-Tetrahydroxy-7-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | - | 0.7926 | 79.26% |
| Blood Brain Barrier | - | 0.6379 | 63.79% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5829 | 58.29% |
| OATP2B1 inhibitior | - | 0.5753 | 57.53% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8500 | 85.00% |
| P-glycoprotein inhibitior | - | 0.8453 | 84.53% |
| P-glycoprotein substrate | - | 0.5446 | 54.46% |
| CYP3A4 substrate | + | 0.6412 | 64.12% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | - | 0.7800 | 78.00% |
| CYP2C9 inhibition | - | 0.6236 | 62.36% |
| CYP2C19 inhibition | - | 0.6551 | 65.51% |
| CYP2D6 inhibition | - | 0.8551 | 85.51% |
| CYP1A2 inhibition | - | 0.6077 | 60.77% |
| CYP2C8 inhibition | - | 0.7172 | 71.72% |
| CYP inhibitory promiscuity | - | 0.6982 | 69.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.5297 | 52.97% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | - | 0.6460 | 64.60% |
| Skin corrosion | - | 0.8762 | 87.62% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7647 | 76.47% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6540 | 65.40% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6727 | 67.27% |
| Acute Oral Toxicity (c) | III | 0.3483 | 34.83% |
| Estrogen receptor binding | + | 0.6314 | 63.14% |
| Androgen receptor binding | + | 0.6868 | 68.68% |
| Thyroid receptor binding | - | 0.6496 | 64.96% |
| Glucocorticoid receptor binding | + | 0.5477 | 54.77% |
| Aromatase binding | - | 0.5347 | 53.47% |
| PPAR gamma | + | 0.5232 | 52.32% |
| Honey bee toxicity | - | 0.8914 | 89.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.34% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.42% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.70% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.48% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.38% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.01% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.01% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.95% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.69% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.00% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.49% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.38% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.70% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.22% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.18% | 90.71% |
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 | 163048825 |
| LOTUS | LTS0064743 |
| wikiData | Q103817003 |