[(1R,2S,4aR,5S,11bS)-1,2-diacetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate
| Internal ID | bfb0ff91-dcae-439b-8f1a-9743f100da72 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | [(1R,2S,4aR,5S,11bS)-1,2-diacetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate |
| SMILES (Canonical) | CC1=C2CC(C3(C(CC(C(C3(C2=CC4=C1C=CO4)C)OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C |
| SMILES (Isomeric) | CC1=C2C[C@@H]([C@@]3([C@@](C2=CC4=C1C=CO4)([C@H]([C@H](CC3(C)C)OC(=O)C)OC(=O)C)C)O)OC(=O)C |
| InChI | InChI=1S/C26H32O8/c1-13-17-8-9-31-20(17)11-19-18(13)10-22(33-15(3)28)26(30)24(5,6)12-21(32-14(2)27)23(25(19,26)7)34-16(4)29/h8-9,11,21-23,30H,10,12H2,1-7H3/t21-,22-,23-,25-,26+/m0/s1 |
| InChI Key | BWXWYHGGZBZROR-QKYIWSEVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O8 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4aR,5S,11bS)-1,2-diacetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7bb69130-8649-11ee-8977-bdcbd3b7b51e.jpg "2D Structure of [(1R,2S,4aR,5S,11bS)-1,2-diacetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.5871 | 58.71% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7490 | 74.90% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.7912 | 79.12% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8533 | 85.33% |
| P-glycoprotein inhibitior | + | 0.7755 | 77.55% |
| P-glycoprotein substrate | - | 0.6082 | 60.82% |
| CYP3A4 substrate | + | 0.6800 | 68.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8251 | 82.51% |
| CYP3A4 inhibition | - | 0.8077 | 80.77% |
| CYP2C9 inhibition | - | 0.6597 | 65.97% |
| CYP2C19 inhibition | - | 0.7771 | 77.71% |
| CYP2D6 inhibition | - | 0.9560 | 95.60% |
| CYP1A2 inhibition | - | 0.5233 | 52.33% |
| CYP2C8 inhibition | + | 0.4939 | 49.39% |
| CYP inhibitory promiscuity | - | 0.9224 | 92.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5626 | 56.26% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7642 | 76.42% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5391 | 53.91% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5210 | 52.10% |
| skin sensitisation | - | 0.8197 | 81.97% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9096 | 90.96% |
| Acute Oral Toxicity (c) | III | 0.4663 | 46.63% |
| Estrogen receptor binding | + | 0.8160 | 81.60% |
| Androgen receptor binding | + | 0.6911 | 69.11% |
| Thyroid receptor binding | + | 0.6103 | 61.03% |
| Glucocorticoid receptor binding | + | 0.7953 | 79.53% |
| Aromatase binding | + | 0.5942 | 59.42% |
| PPAR gamma | + | 0.7157 | 71.57% |
| Honey bee toxicity | - | 0.8016 | 80.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5105 | 51.05% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 98.21% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.99% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.32% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.83% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.40% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.09% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.72% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.69% | 95.89% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.18% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.93% | 86.33% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.30% | 91.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.97% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.97% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11385910 |
| LOTUS | LTS0262085 |
| wikiData | Q104947774 |