(1R,3aS,9aR,11aR)-1,5-dihydroxy-6,6,9a,11a-tetramethyl-1,2,3a,7,8,9,10,11-octahydronaphtho[1,2-g][1]benzouran-4-one
| Internal ID | 2152885f-7c92-46af-838f-7e28f69fd921 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (1R,3aS,9aR,11aR)-1,5-dihydroxy-6,6,9a,11a-tetramethyl-1,2,3a,7,8,9,10,11-octahydronaphtho[1,2-g][1]benzofuran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-18(2)7-5-8-19(3)11-6-9-20(4)12(21)10-24-17(20)13(11)14(22)15(23)16(18)19/h12,17,21,23H,5-10H2,1-4H3/t12-,17+,19+,20+/m0/s1 |
| InChI Key | RGFGIXOZFFWSLD-YYTAETEZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3aS,9aR,11aR)-1,5-dihydroxy-6,6,9a,11a-tetramethyl-1,2,3a,7,8,9,10,11-octahydronaphtho[1,2-g][1]benzouran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/bf5ad610-86db-11ee-8750-e3bb2cd034b5.jpg "2D Structure of (1R,3aS,9aR,11aR)-1,5-dihydroxy-6,6,9a,11a-tetramethyl-1,2,3a,7,8,9,10,11-octahydronaphtho[1,2-g][1]benzouran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.6564 | 65.64% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8376 | 83.76% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8272 | 82.72% |
| OATP1B3 inhibitior | + | 0.9735 | 97.35% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6102 | 61.02% |
| BSEP inhibitior | - | 0.6220 | 62.20% |
| P-glycoprotein inhibitior | - | 0.8092 | 80.92% |
| P-glycoprotein substrate | - | 0.8177 | 81.77% |
| CYP3A4 substrate | + | 0.6282 | 62.82% |
| CYP2C9 substrate | - | 0.7765 | 77.65% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.8379 | 83.79% |
| CYP2C9 inhibition | - | 0.8108 | 81.08% |
| CYP2C19 inhibition | - | 0.8796 | 87.96% |
| CYP2D6 inhibition | - | 0.9338 | 93.38% |
| CYP1A2 inhibition | - | 0.8011 | 80.11% |
| CYP2C8 inhibition | - | 0.8186 | 81.86% |
| CYP inhibitory promiscuity | - | 0.8932 | 89.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4732 | 47.32% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8563 | 85.63% |
| Skin irritation | + | 0.5725 | 57.25% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7932 | 79.32% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6051 | 60.51% |
| skin sensitisation | - | 0.8532 | 85.32% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4719 | 47.19% |
| Acute Oral Toxicity (c) | III | 0.6103 | 61.03% |
| Estrogen receptor binding | + | 0.8899 | 88.99% |
| Androgen receptor binding | + | 0.6392 | 63.92% |
| Thyroid receptor binding | + | 0.7459 | 74.59% |
| Glucocorticoid receptor binding | + | 0.8620 | 86.20% |
| Aromatase binding | + | 0.6481 | 64.81% |
| PPAR gamma | + | 0.6897 | 68.97% |
| Honey bee toxicity | - | 0.8290 | 82.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 98.74% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.94% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.04% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.46% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.59% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.94% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.95% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.20% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.45% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.94% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.54% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.12% | 96.38% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.73% | 97.33% |
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 | 146682123 |
| LOTUS | LTS0018207 |
| wikiData | Q105235801 |