[(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,8,9-hexahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate
| Internal ID | d7ac5016-0673-4040-93e0-e022750538cf |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,8,9-hexahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h11,20-21,27H,7-10,12H2,1-6H3/t20-,21+,23+,24-/m1/s1 |
| InChI Key | QGJFJVCCXOJVOE-AWAHEQQVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,8,9-hexahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/20ed10a0-8529-11ee-94ce-1370a7211591.jpg "2D Structure of [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,8,9-hexahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.5403 | 54.03% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8390 | 83.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9146 | 91.46% |
| OATP1B3 inhibitior | + | 0.8695 | 86.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7364 | 73.64% |
| BSEP inhibitior | + | 0.8177 | 81.77% |
| P-glycoprotein inhibitior | + | 0.6718 | 67.18% |
| P-glycoprotein substrate | - | 0.7832 | 78.32% |
| CYP3A4 substrate | + | 0.6660 | 66.60% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.7751 | 77.51% |
| CYP3A4 inhibition | - | 0.8621 | 86.21% |
| CYP2C9 inhibition | + | 0.5642 | 56.42% |
| CYP2C19 inhibition | - | 0.6274 | 62.74% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | + | 0.6293 | 62.93% |
| CYP2C8 inhibition | - | 0.7190 | 71.90% |
| CYP inhibitory promiscuity | - | 0.8889 | 88.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5791 | 57.91% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8604 | 86.04% |
| Skin irritation | - | 0.7439 | 74.39% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5862 | 58.62% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8735 | 87.35% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6477 | 64.77% |
| Acute Oral Toxicity (c) | III | 0.3498 | 34.98% |
| Estrogen receptor binding | + | 0.8558 | 85.58% |
| Androgen receptor binding | + | 0.6868 | 68.68% |
| Thyroid receptor binding | + | 0.6475 | 64.75% |
| Glucocorticoid receptor binding | + | 0.7374 | 73.74% |
| Aromatase binding | + | 0.6673 | 66.73% |
| PPAR gamma | + | 0.8701 | 87.01% |
| Honey bee toxicity | - | 0.7740 | 77.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 | 95.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.22% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.65% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.37% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.31% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.86% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.41% | 89.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.04% | 90.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.43% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.26% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.31% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.47% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.08% | 97.25% |
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 | 11270008 |
| LOTUS | LTS0184298 |
| wikiData | Q105220122 |