17-(5,6-dimethylheptan-2-yl)-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | 4bacc8d1-3c9e-48a3-b96a-f76b0cc00825 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylheptan-2-yl)-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)28(30)16-13-25-23-10-9-21-17-22(29)11-14-26(21,5)24(23)12-15-27(25,28)6/h9-10,17-20,23-25,30H,7-8,11-16H2,1-6H3 |
| InChI Key | KWNYTPSKDBPUHA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O2 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.73 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylheptan-2-yl)-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/dc07dc60-8823-11ee-b7f5-b33980a5c7fb.jpg "2D Structure of 17-(5,6-dimethylheptan-2-yl)-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5594 | 55.94% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7532 | 75.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3673 | 36.73% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9717 | 97.17% |
| P-glycoprotein inhibitior | + | 0.5717 | 57.17% |
| P-glycoprotein substrate | - | 0.6558 | 65.58% |
| CYP3A4 substrate | + | 0.6669 | 66.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8812 | 88.12% |
| CYP2C9 inhibition | - | 0.8992 | 89.92% |
| CYP2C19 inhibition | - | 0.7207 | 72.07% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.9332 | 93.32% |
| CYP2C8 inhibition | - | 0.7873 | 78.73% |
| CYP inhibitory promiscuity | - | 0.7097 | 70.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5654 | 56.54% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9775 | 97.75% |
| Skin irritation | + | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6654 | 66.54% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5353 | 53.53% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8027 | 80.27% |
| Acute Oral Toxicity (c) | III | 0.8265 | 82.65% |
| Estrogen receptor binding | + | 0.9195 | 91.95% |
| Androgen receptor binding | + | 0.8307 | 83.07% |
| Thyroid receptor binding | + | 0.7772 | 77.72% |
| Glucocorticoid receptor binding | + | 0.8412 | 84.12% |
| Aromatase binding | + | 0.6882 | 68.82% |
| PPAR gamma | - | 0.4910 | 49.10% |
| Honey bee toxicity | - | 0.8257 | 82.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 98.77% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.58% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.42% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.79% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.79% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.68% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.94% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.74% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.15% | 100.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.04% | 91.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162902829 |
| LOTUS | LTS0224382 |
| wikiData | Q105147038 |