(3-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl) acetate
| Internal ID | 44ebb600-e3e2-4dbe-b0c1-0f1fd67b93d5 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (3-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)21(30-15(3)26)20(29-14(2)25)12-23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3 |
| InChI Key | NSAZUFNXZWNEIG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 86.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/374a3fe0-7e97-11ee-9a94-4f45372d2177.jpg "2D Structure of (3-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7976 | 79.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.8132 | 81.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7600 | 76.00% |
| P-glycoprotein inhibitior | + | 0.6469 | 64.69% |
| P-glycoprotein substrate | - | 0.6524 | 65.24% |
| CYP3A4 substrate | + | 0.6872 | 68.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8251 | 82.51% |
| CYP3A4 inhibition | - | 0.5811 | 58.11% |
| CYP2C9 inhibition | - | 0.6675 | 66.75% |
| CYP2C19 inhibition | - | 0.7359 | 73.59% |
| CYP2D6 inhibition | - | 0.9566 | 95.66% |
| CYP1A2 inhibition | - | 0.5839 | 58.39% |
| CYP2C8 inhibition | - | 0.5610 | 56.10% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6180 | 61.80% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.6555 | 65.55% |
| Skin corrosion | - | 0.9178 | 91.78% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7067 | 70.67% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8876 | 88.76% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.9321 | 93.21% |
| Acute Oral Toxicity (c) | III | 0.3686 | 36.86% |
| Estrogen receptor binding | + | 0.7914 | 79.14% |
| Androgen receptor binding | + | 0.6966 | 69.66% |
| Thyroid receptor binding | + | 0.6399 | 63.99% |
| Glucocorticoid receptor binding | + | 0.8020 | 80.20% |
| Aromatase binding | + | 0.6160 | 61.60% |
| PPAR gamma | + | 0.6819 | 68.19% |
| Honey bee toxicity | - | 0.8457 | 84.57% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 98.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.89% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.69% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.68% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.67% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.29% | 93.65% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.67% | 91.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.18% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.48% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.92% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162974244 |
| LOTUS | LTS0262633 |
| wikiData | Q105184941 |