17-Hydroxy-17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-12-one
| Internal ID | b1b874b6-3c41-4bef-9aa7-c0a46daf3c24 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 11-oxosteroids |
| IUPAC Name | 17-hydroxy-17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O5/c1-19(2)27-13-20(3)17(28-19)5-6-21(4)18(20)16(25)10-14-9-15-11-22(14,21)7-8-23(15,26)12-24/h14-15,17-18,24,26H,5-13H2,1-4H3 |
| InChI Key | BFMJDQAEEZUQAJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O5 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 17-Hydroxy-17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/c765be60-8768-11ee-a3be-d508f6c61bd2.jpg "2D Structure of 17-Hydroxy-17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8168 | 81.68% |
| Caco-2 | + | 0.6558 | 65.58% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6869 | 68.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8220 | 82.20% |
| OATP1B3 inhibitior | + | 0.8638 | 86.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6637 | 66.37% |
| P-glycoprotein inhibitior | - | 0.8028 | 80.28% |
| P-glycoprotein substrate | + | 0.5516 | 55.16% |
| CYP3A4 substrate | + | 0.7002 | 70.02% |
| CYP2C9 substrate | - | 0.8132 | 81.32% |
| CYP2D6 substrate | - | 0.8361 | 83.61% |
| CYP3A4 inhibition | - | 0.9619 | 96.19% |
| CYP2C9 inhibition | - | 0.8698 | 86.98% |
| CYP2C19 inhibition | - | 0.8617 | 86.17% |
| CYP2D6 inhibition | - | 0.9557 | 95.57% |
| CYP1A2 inhibition | - | 0.8786 | 87.86% |
| CYP2C8 inhibition | - | 0.5699 | 56.99% |
| CYP inhibitory promiscuity | - | 0.9889 | 98.89% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6580 | 65.80% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9503 | 95.03% |
| Skin irritation | - | 0.7237 | 72.37% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4591 | 45.91% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5546 | 55.46% |
| skin sensitisation | - | 0.9056 | 90.56% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7025 | 70.25% |
| Acute Oral Toxicity (c) | III | 0.4347 | 43.47% |
| Estrogen receptor binding | + | 0.9182 | 91.82% |
| Androgen receptor binding | + | 0.7130 | 71.30% |
| Thyroid receptor binding | + | 0.7109 | 71.09% |
| Glucocorticoid receptor binding | + | 0.8905 | 89.05% |
| Aromatase binding | + | 0.7888 | 78.88% |
| PPAR gamma | - | 0.5129 | 51.29% |
| Honey bee toxicity | - | 0.7920 | 79.20% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7848 | 78.48% |
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 | 99.01% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.19% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.20% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.55% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.72% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.02% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.71% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.41% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.86% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.25% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.08% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.36% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.91% | 89.34% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.12% | 92.62% |
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 | 162814143 |
| LOTUS | LTS0002694 |
| wikiData | Q105372271 |