(13-hydroxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl) acetate
| Internal ID | 35b01ebd-024b-4622-aef5-1a40a30fba4a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (13-hydroxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O5/c1-15(28)31-17-13-20-26(5)11-8-18-24(2,3)9-7-10-25(18,4)19(26)14-21(29)27(20,6)23-16(17)12-22(30)32-23/h12,17-21,23,29H,7-11,13-14H2,1-6H3 |
| InChI Key | NUXDYAGOJZSDBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (13-hydroxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/73044890-8658-11ee-876e-3f4898f2ee15.jpg "2D Structure of (13-hydroxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | - | 0.5827 | 58.27% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8011 | 80.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8308 | 83.08% |
| OATP1B3 inhibitior | + | 0.8536 | 85.36% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9250 | 92.50% |
| P-glycoprotein inhibitior | - | 0.4566 | 45.66% |
| P-glycoprotein substrate | - | 0.7962 | 79.62% |
| CYP3A4 substrate | + | 0.6800 | 68.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.5722 | 57.22% |
| CYP2C9 inhibition | - | 0.7877 | 78.77% |
| CYP2C19 inhibition | - | 0.8771 | 87.71% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.5470 | 54.70% |
| CYP2C8 inhibition | - | 0.6331 | 63.31% |
| CYP inhibitory promiscuity | - | 0.8940 | 89.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5229 | 52.29% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8817 | 88.17% |
| Skin irritation | + | 0.6533 | 65.33% |
| Skin corrosion | - | 0.9073 | 90.73% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7304 | 73.04% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7912 | 79.12% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5920 | 59.20% |
| Acute Oral Toxicity (c) | I | 0.4876 | 48.76% |
| Estrogen receptor binding | + | 0.8962 | 89.62% |
| Androgen receptor binding | + | 0.6297 | 62.97% |
| Thyroid receptor binding | + | 0.6400 | 64.00% |
| Glucocorticoid receptor binding | + | 0.8366 | 83.66% |
| Aromatase binding | + | 0.7537 | 75.37% |
| PPAR gamma | + | 0.7954 | 79.54% |
| Honey bee toxicity | - | 0.7176 | 71.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 97.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.89% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.71% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.25% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.57% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.13% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.97% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.32% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.97% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.02% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.63% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.35% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.46% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.84% | 91.49% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.83% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73205410 |
| LOTUS | LTS0116237 |
| wikiData | Q105186063 |