(4S,5R,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | b7c06151-3176-45c8-b323-76b00b2021a5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (4S,5R,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23-,24+,25+,27-,28+/m1/s1 |
| InChI Key | OWKGVPXWOHLTSL-NJXLHFAASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 7.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (4S,5R,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/6a3863d0-86be-11ee-8a19-595ce591ecdb.jpg "2D Structure of (4S,5R,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6979 | 69.79% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5591 | 55.91% |
| OATP2B1 inhibitior | - | 0.7292 | 72.92% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8184 | 81.84% |
| P-glycoprotein inhibitior | + | 0.6447 | 64.47% |
| P-glycoprotein substrate | - | 0.5238 | 52.38% |
| CYP3A4 substrate | + | 0.6543 | 65.43% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.7062 | 70.62% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | - | 0.8793 | 87.93% |
| CYP inhibitory promiscuity | - | 0.6104 | 61.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | + | 0.6133 | 61.33% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5371 | 53.71% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5528 | 55.28% |
| skin sensitisation | + | 0.8120 | 81.20% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8430 | 84.30% |
| Acute Oral Toxicity (c) | III | 0.7698 | 76.98% |
| Estrogen receptor binding | + | 0.8060 | 80.60% |
| Androgen receptor binding | - | 0.5780 | 57.80% |
| Thyroid receptor binding | + | 0.7290 | 72.90% |
| Glucocorticoid receptor binding | + | 0.8435 | 84.35% |
| Aromatase binding | - | 0.6594 | 65.94% |
| PPAR gamma | + | 0.5854 | 58.54% |
| Honey bee toxicity | - | 0.8681 | 86.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 98.65% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.61% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.97% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.33% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.08% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.04% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.79% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.02% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.89% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.83% | 96.43% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.20% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.56% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.49% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.61% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.09% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.57% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.55% | 100.00% |
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 | 163020757 |
| LOTUS | LTS0275181 |
| wikiData | Q105202060 |