[(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | aef80c7a-6832-41c5-b5fc-c7bf7a1cdfeb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-12,16,20-21,23,25,27-28H,8,13-15,17-19H2,1-7H3/b10-9+/t21-,23+,25+,27-,28+,30+,31-/m1/s1 |
| InChI Key | RQOXHVCSTGHCAO-XTBVCBMJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O2 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 8.21 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/888ef650-86de-11ee-b169-c91b430b7f59.jpg "2D Structure of [(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5334 | 53.34% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5662 | 56.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8300 | 83.00% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9746 | 97.46% |
| P-glycoprotein inhibitior | + | 0.8650 | 86.50% |
| P-glycoprotein substrate | + | 0.5272 | 52.72% |
| CYP3A4 substrate | + | 0.6670 | 66.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8853 | 88.53% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8703 | 87.03% |
| CYP2C19 inhibition | + | 0.7387 | 73.87% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | - | 0.9248 | 92.48% |
| CYP2C8 inhibition | + | 0.5240 | 52.40% |
| CYP inhibitory promiscuity | - | 0.5066 | 50.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4961 | 49.61% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9558 | 95.58% |
| Skin irritation | - | 0.5214 | 52.14% |
| Skin corrosion | - | 0.9823 | 98.23% |
| Ames mutagenesis | - | 0.6824 | 68.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7734 | 77.34% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6226 | 62.26% |
| skin sensitisation | + | 0.5849 | 58.49% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6790 | 67.90% |
| Acute Oral Toxicity (c) | III | 0.8186 | 81.86% |
| Estrogen receptor binding | + | 0.8091 | 80.91% |
| Androgen receptor binding | + | 0.6949 | 69.49% |
| Thyroid receptor binding | + | 0.6094 | 60.94% |
| Glucocorticoid receptor binding | + | 0.7471 | 74.71% |
| Aromatase binding | - | 0.5723 | 57.23% |
| PPAR gamma | + | 0.6483 | 64.83% |
| Honey bee toxicity | - | 0.7612 | 76.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.54% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.93% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.75% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.33% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.27% | 93.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.66% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.18% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.52% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.86% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.81% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.90% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.55% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.42% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162856537 |
| LOTUS | LTS0158252 |
| wikiData | Q105243480 |