(4-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-13-yl) acetate
| Internal ID | 2333adcf-0317-417e-b9b5-0b57d5bbdf13 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (4-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-13-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5C(=CC(=O)O5)C(C4)O)C)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5C(=CC(=O)O5)C(C4)O)C)C)(C)C)C |
| InChI | InChI=1S/C27H40O5/c1-15(28)31-21-14-19-25(4)10-7-9-24(2,3)18(25)8-11-26(19,5)20-13-17(29)16-12-22(30)32-23(16)27(20,21)6/h12,17-21,23,29H,7-11,13-14H2,1-6H3 |
| InChI Key | TUHLUXIESILORF-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 (4-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-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5766d910-8484-11ee-a0f9-19274d67dea4.jpg "2D Structure of (4-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-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5869 | 58.69% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7807 | 78.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8283 | 82.83% |
| OATP1B3 inhibitior | + | 0.8561 | 85.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8518 | 85.18% |
| P-glycoprotein inhibitior | - | 0.4495 | 44.95% |
| P-glycoprotein substrate | - | 0.8472 | 84.72% |
| CYP3A4 substrate | + | 0.6859 | 68.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.5776 | 57.76% |
| CYP2C9 inhibition | - | 0.7725 | 77.25% |
| CYP2C19 inhibition | - | 0.9151 | 91.51% |
| CYP2D6 inhibition | - | 0.9521 | 95.21% |
| CYP1A2 inhibition | - | 0.7001 | 70.01% |
| CYP2C8 inhibition | - | 0.6151 | 61.51% |
| CYP inhibitory promiscuity | - | 0.9321 | 93.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5311 | 53.11% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9066 | 90.66% |
| Skin irritation | + | 0.6163 | 61.63% |
| Skin corrosion | - | 0.9064 | 90.64% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6565 | 65.65% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6573 | 65.73% |
| skin sensitisation | - | 0.7704 | 77.04% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5785 | 57.85% |
| Acute Oral Toxicity (c) | I | 0.5472 | 54.72% |
| Estrogen receptor binding | + | 0.8906 | 89.06% |
| Androgen receptor binding | + | 0.6183 | 61.83% |
| Thyroid receptor binding | + | 0.6555 | 65.55% |
| Glucocorticoid receptor binding | + | 0.8176 | 81.76% |
| Aromatase binding | + | 0.7148 | 71.48% |
| PPAR gamma | + | 0.7938 | 79.38% |
| Honey bee toxicity | - | 0.7646 | 76.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 96.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.35% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.85% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.66% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.50% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.50% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.28% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.92% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.11% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.02% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.76% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.47% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.71% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.37% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.12% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.46% | 93.04% |
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 | 73836140 |
| LOTUS | LTS0189316 |
| wikiData | Q105264781 |