4,4,7,11b-Tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-ol
| Internal ID | 40d30d53-c6c5-4c20-b5d8-ffc410669a7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-12-13-6-9-22-17(13)11-15-14(12)10-16(21)18-19(2,3)7-5-8-20(15,18)4/h6,9,12,14-16,18,21H,5,7-8,10-11H2,1-4H3 |
| InChI Key | GPSVNHQUZLUPFI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 33.40 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,4,7,11b-Tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/44711b-tetramethyl-1234a566a71111a-decahydronaphtho21-f1benzofuran-5-ol.jpg "2D Structure of 4,4,7,11b-Tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8526 | 85.26% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5242 | 52.42% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.8195 | 81.95% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6501 | 65.01% |
| P-glycoprotein inhibitior | - | 0.8033 | 80.33% |
| P-glycoprotein substrate | - | 0.7845 | 78.45% |
| CYP3A4 substrate | + | 0.6178 | 61.78% |
| CYP2C9 substrate | - | 0.5698 | 56.98% |
| CYP2D6 substrate | + | 0.3685 | 36.85% |
| CYP3A4 inhibition | - | 0.8981 | 89.81% |
| CYP2C9 inhibition | - | 0.7648 | 76.48% |
| CYP2C19 inhibition | - | 0.5256 | 52.56% |
| CYP2D6 inhibition | - | 0.9133 | 91.33% |
| CYP1A2 inhibition | - | 0.6326 | 63.26% |
| CYP2C8 inhibition | - | 0.6082 | 60.82% |
| CYP inhibitory promiscuity | - | 0.8228 | 82.28% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5497 | 54.97% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9850 | 98.50% |
| Skin irritation | - | 0.6509 | 65.09% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.7670 | 76.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7965 | 79.65% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.7291 | 72.91% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7960 | 79.60% |
| Acute Oral Toxicity (c) | III | 0.8096 | 80.96% |
| Estrogen receptor binding | + | 0.8191 | 81.91% |
| Androgen receptor binding | + | 0.6002 | 60.02% |
| Thyroid receptor binding | + | 0.7406 | 74.06% |
| Glucocorticoid receptor binding | + | 0.6814 | 68.14% |
| Aromatase binding | + | 0.6668 | 66.68% |
| PPAR gamma | + | 0.5768 | 57.68% |
| Honey bee toxicity | - | 0.8519 | 85.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9406 | 94.06% |
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 | 97.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.49% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.76% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.08% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.77% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.43% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.83% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.34% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.98% | 92.94% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.69% | 95.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.40% | 98.95% |
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 | 163017842 |
| LOTUS | LTS0099158 |
| wikiData | Q105015106 |