9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
| Internal ID | 1a935a16-e384-4303-b411-224442c5aec1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives |
| IUPAC Name | 9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9,12,20H,6-8H2,1-3H3 |
| InChI Key | GEWNOYPIMWDSBC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O4 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9-hydroxy-166-trimethyl-2789-tetrahydro-1h-naphtho12-g1benzofuran-1011-dione.jpg "2D Structure of 9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7661 | 76.61% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8284 | 82.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8960 | 89.60% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7443 | 74.43% |
| P-glycoprotein inhibitior | - | 0.7747 | 77.47% |
| P-glycoprotein substrate | - | 0.5121 | 51.21% |
| CYP3A4 substrate | + | 0.6299 | 62.99% |
| CYP2C9 substrate | - | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.8162 | 81.62% |
| CYP3A4 inhibition | - | 0.7162 | 71.62% |
| CYP2C9 inhibition | + | 0.6154 | 61.54% |
| CYP2C19 inhibition | - | 0.6634 | 66.34% |
| CYP2D6 inhibition | - | 0.7508 | 75.08% |
| CYP1A2 inhibition | + | 0.6214 | 62.14% |
| CYP2C8 inhibition | - | 0.7877 | 78.77% |
| CYP inhibitory promiscuity | - | 0.7819 | 78.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5357 | 53.57% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.7262 | 72.62% |
| Skin irritation | - | 0.6336 | 63.36% |
| Skin corrosion | - | 0.9129 | 91.29% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5104 | 51.04% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.7482 | 74.82% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7371 | 73.71% |
| Acute Oral Toxicity (c) | III | 0.5306 | 53.06% |
| Estrogen receptor binding | + | 0.7266 | 72.66% |
| Androgen receptor binding | + | 0.6595 | 65.95% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7126 | 71.26% |
| Aromatase binding | - | 0.5994 | 59.94% |
| PPAR gamma | + | 0.7740 | 77.40% |
| Honey bee toxicity | - | 0.8978 | 89.78% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 | 96.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.05% | 85.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.40% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.62% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.35% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.86% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.35% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.20% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.14% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.84% | 90.71% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.07% | 86.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.71% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.50% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.43% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.21% | 96.43% |
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 | 162996471 |
| LOTUS | LTS0137970 |
| wikiData | Q105007391 |