(1,4a-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl) acetate
| Internal ID | 6981e256-2e2e-4b07-85a3-bb15feda76cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1,4a-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl) acetate |
| SMILES (Canonical) | CC1C2CC(C3(C(CCC(C3(C2CC4=C1C=CO4)C)O)(C)C)O)OC(=O)C |
| SMILES (Isomeric) | CC1C2CC(C3(C(CCC(C3(C2CC4=C1C=CO4)C)O)(C)C)O)OC(=O)C |
| InChI | InChI=1S/C22H32O5/c1-12-14-7-9-26-17(14)11-16-15(12)10-19(27-13(2)23)22(25)20(3,4)8-6-18(24)21(16,22)5/h7,9,12,15-16,18-19,24-25H,6,8,10-11H2,1-5H3 |
| InChI Key | YJFHKXMTSBXFEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 79.90 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1,4a-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/717223d0-85a7-11ee-9453-ab42e06b4563.jpg "2D Structure of (1,4a-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9736 | 97.36% |
| Caco-2 | + | 0.6814 | 68.14% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7167 | 71.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.8668 | 86.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | - | 0.5364 | 53.64% |
| P-glycoprotein inhibitior | - | 0.6985 | 69.85% |
| P-glycoprotein substrate | - | 0.5701 | 57.01% |
| CYP3A4 substrate | + | 0.7040 | 70.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8141 | 81.41% |
| CYP3A4 inhibition | - | 0.5326 | 53.26% |
| CYP2C9 inhibition | - | 0.6901 | 69.01% |
| CYP2C19 inhibition | - | 0.7215 | 72.15% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | + | 0.5070 | 50.70% |
| CYP2C8 inhibition | + | 0.4875 | 48.75% |
| CYP inhibitory promiscuity | - | 0.8683 | 86.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6008 | 60.08% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9671 | 96.71% |
| Skin irritation | - | 0.5866 | 58.66% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6607 | 66.07% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8749 | 87.49% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7515 | 75.15% |
| Acute Oral Toxicity (c) | III | 0.3578 | 35.78% |
| Estrogen receptor binding | + | 0.8554 | 85.54% |
| Androgen receptor binding | + | 0.6754 | 67.54% |
| Thyroid receptor binding | + | 0.6476 | 64.76% |
| Glucocorticoid receptor binding | + | 0.8374 | 83.74% |
| Aromatase binding | + | 0.7377 | 73.77% |
| PPAR gamma | + | 0.5192 | 51.92% |
| Honey bee toxicity | - | 0.7780 | 77.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 98.18% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.61% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.19% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.25% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.66% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.08% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.87% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.40% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.64% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.32% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.54% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.59% | 100.00% |
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 | 85259049 |
| LOTUS | LTS0235044 |
| wikiData | Q105349222 |