[6-[[17-(5-Ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
| Internal ID | 9f83a685-de29-4eea-a7ea-ab6a3fe54b84 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [6-[[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H86O8/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-44(53)57-33-43-46(54)47(55)48(56)49(59-43)58-38-27-29-50(6)37(31-38)32-42(52)45-40-26-25-39(51(40,7)30-28-41(45)50)35(5)23-24-36(9-2)34(3)4/h23-24,32,34-36,38-41,43,45-49,54-56H,8-22,25-31,33H2,1-7H3 |
| InChI Key | YAWDVNSDYNTLOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H86O8 |
| Molecular Weight | 827.20 g/mol |
| Exact Mass | 826.63226970 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 13.20 |
| Atomic LogP (AlogP) | 10.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of [6-[[17-(5-Ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4a682170-8603-11ee-b053-fdf72c3ca538.jpg "2D Structure of [6-[[17-(5-Ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9356 | 93.56% |
| Caco-2 | - | 0.8617 | 86.17% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8702 | 87.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8173 | 81.73% |
| OATP1B3 inhibitior | + | 0.8490 | 84.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5776 | 57.76% |
| BSEP inhibitior | + | 0.9689 | 96.89% |
| P-glycoprotein inhibitior | + | 0.7485 | 74.85% |
| P-glycoprotein substrate | + | 0.6238 | 62.38% |
| CYP3A4 substrate | + | 0.7428 | 74.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9006 | 90.06% |
| CYP3A4 inhibition | - | 0.7791 | 77.91% |
| CYP2C9 inhibition | - | 0.7419 | 74.19% |
| CYP2C19 inhibition | - | 0.8514 | 85.14% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.8107 | 81.07% |
| CYP2C8 inhibition | + | 0.6659 | 66.59% |
| CYP inhibitory promiscuity | - | 0.8090 | 80.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6787 | 67.87% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | + | 0.5214 | 52.14% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6770 | 67.70% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.7340 | 73.40% |
| skin sensitisation | - | 0.9011 | 90.11% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8955 | 89.55% |
| Acute Oral Toxicity (c) | III | 0.6036 | 60.36% |
| Estrogen receptor binding | + | 0.8509 | 85.09% |
| Androgen receptor binding | + | 0.7642 | 76.42% |
| Thyroid receptor binding | - | 0.5699 | 56.99% |
| Glucocorticoid receptor binding | + | 0.6446 | 64.46% |
| Aromatase binding | + | 0.5715 | 57.15% |
| PPAR gamma | + | 0.6995 | 69.95% |
| Honey bee toxicity | - | 0.7758 | 77.58% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6973 | 69.73% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 99.31% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.60% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.12% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.88% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.25% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.71% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.13% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.45% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.21% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.18% | 90.71% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.92% | 85.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.82% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.42% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.36% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.94% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.43% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.66% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.65% | 93.56% |
| CHEMBL240 | Q12809 | HERG | 88.18% | 89.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.74% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.48% | 98.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.71% | 96.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.59% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.73% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.92% | 82.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.27% | 97.50% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.36% | 80.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.30% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.62% | 96.90% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.45% | 89.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.00% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162911676 |
| LOTUS | LTS0234229 |
| wikiData | Q105345635 |