17-(2,6-dihydroxy-6-methylheptan-2-yl)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 50d7c7c9-aa55-4915-9bf1-dcd041537775 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 17-(2,6-dihydroxy-6-methylheptan-2-yl)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O5/c1-23(2,30)10-6-11-26(5,31)22-9-14-27(32)19-16-21(29)20-15-17(28)7-12-24(20,3)18(19)8-13-25(22,27)4/h16-18,20,22,28,30-32H,6-15H2,1-5H3 |
| InChI Key | NGORFCHZENUGIY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O5 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(2,6-dihydroxy-6-methylheptan-2-yl)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/15c15ed0-86c8-11ee-a9a0-2d2b3e90c5d7.jpg "2D Structure of 17-(2,6-dihydroxy-6-methylheptan-2-yl)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.5347 | 53.47% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8169 | 81.69% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8789 | 87.89% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8925 | 89.25% |
| P-glycoprotein inhibitior | - | 0.6969 | 69.69% |
| P-glycoprotein substrate | - | 0.5306 | 53.06% |
| CYP3A4 substrate | + | 0.6900 | 69.00% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.8075 | 80.75% |
| CYP2C9 inhibition | - | 0.9205 | 92.05% |
| CYP2C19 inhibition | - | 0.9353 | 93.53% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.9447 | 94.47% |
| CYP2C8 inhibition | - | 0.6649 | 66.49% |
| CYP inhibitory promiscuity | - | 0.7589 | 75.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6662 | 66.62% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9415 | 94.15% |
| Skin irritation | + | 0.6750 | 67.50% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4586 | 45.86% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5079 | 50.79% |
| skin sensitisation | - | 0.6285 | 62.85% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8782 | 87.82% |
| Acute Oral Toxicity (c) | III | 0.7094 | 70.94% |
| Estrogen receptor binding | + | 0.8297 | 82.97% |
| Androgen receptor binding | + | 0.7162 | 71.62% |
| Thyroid receptor binding | + | 0.6890 | 68.90% |
| Glucocorticoid receptor binding | + | 0.7624 | 76.24% |
| Aromatase binding | + | 0.6592 | 65.92% |
| PPAR gamma | + | 0.5466 | 54.66% |
| Honey bee toxicity | - | 0.8835 | 88.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.68% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.01% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.07% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.79% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.76% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.75% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.72% | 96.43% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.77% | 93.99% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.63% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.75% | 94.78% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.31% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.11% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.73% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.25% | 94.66% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85994949 |
| LOTUS | LTS0056062 |
| wikiData | Q105179054 |