[(1R,2S,4aR,6aS,7R,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate
| Internal ID | ef998289-00d7-454c-ac94-25e9bc57460a |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1R,2S,4aR,6aS,7R,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate |
| SMILES (Canonical) | CC1C2CCC3(C(CC(C(C3(C2C=C4C1=CC(=O)O4)C)OC(=O)C)OC(=O)C)(C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC[C@@]3([C@@]([C@@H]2C=C4C1=CC(=O)O4)([C@H]([C@H](CC3(C)C)OC(=O)C)OC(=O)C)C)O |
| InChI | InChI=1S/C24H32O7/c1-12-15-7-8-24(28)22(4,5)11-19(29-13(2)25)21(30-14(3)26)23(24,6)17(15)10-18-16(12)9-20(27)31-18/h9-10,12,15,17,19,21,28H,7-8,11H2,1-6H3/t12-,15+,17-,19+,21+,23+,24-/m1/s1 |
| InChI Key | PFIWRCVWRGIPSM-CAYSQDIGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4aR,6aS,7R,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fe578a00-85d0-11ee-8987-6fb7f074181e.jpg "2D Structure of [(1R,2S,4aR,6aS,7R,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | - | 0.5609 | 56.09% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8148 | 81.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8774 | 87.74% |
| OATP1B3 inhibitior | - | 0.2308 | 23.08% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.8062 | 80.62% |
| P-glycoprotein inhibitior | + | 0.7051 | 70.51% |
| P-glycoprotein substrate | - | 0.5868 | 58.68% |
| CYP3A4 substrate | + | 0.6884 | 68.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9107 | 91.07% |
| CYP3A4 inhibition | - | 0.5834 | 58.34% |
| CYP2C9 inhibition | - | 0.6667 | 66.67% |
| CYP2C19 inhibition | - | 0.8390 | 83.90% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.7395 | 73.95% |
| CYP2C8 inhibition | - | 0.6717 | 67.17% |
| CYP inhibitory promiscuity | - | 0.9412 | 94.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5294 | 52.94% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9209 | 92.09% |
| Skin irritation | + | 0.5876 | 58.76% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6556 | 65.56% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.8096 | 80.96% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6933 | 69.33% |
| Acute Oral Toxicity (c) | I | 0.3872 | 38.72% |
| Estrogen receptor binding | + | 0.8636 | 86.36% |
| Androgen receptor binding | + | 0.7193 | 71.93% |
| Thyroid receptor binding | + | 0.6228 | 62.28% |
| Glucocorticoid receptor binding | + | 0.8535 | 85.35% |
| Aromatase binding | + | 0.6886 | 68.86% |
| PPAR gamma | + | 0.6875 | 68.75% |
| Honey bee toxicity | - | 0.7375 | 73.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 95.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.53% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.41% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.46% | 94.80% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.28% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.19% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.18% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.48% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.89% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.73% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.73% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.43% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.53% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.13% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162821297 |
| LOTUS | LTS0208109 |
| wikiData | Q105207774 |