[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-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]oxan-2-yl]methyl hexadecanoate
| Internal ID | 16cca022-4a05-4f31-9b0c-ad4893171152 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-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]oxan-2-yl]methyl hexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H92O11/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-50(62)63-36-49-52(64-39(6)58)53(65-40(7)59)54(66-41(8)60)55(68-49)67-44-30-32-56(9)43(34-44)35-48(61)51-46-29-28-45(57(46,10)33-31-47(51)56)38(5)26-27-42(12-2)37(3)4/h26-27,35,37-38,42,44-47,49,51-55H,11-25,28-34,36H2,1-10H3/b27-26+/t38-,42-,44+,45-,46+,47+,49-,51+,52-,53+,54-,55-,56+,57-/m1/s1 |
| InChI Key | BOOPDUBIBNLJCV-KDMXAGQWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C57H92O11 |
| Molecular Weight | 953.30 g/mol |
| Exact Mass | 952.66396375 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 15.00 |
| Atomic LogP (AlogP) | 12.55 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-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]oxan-2-yl]methyl hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/447b0f90-8433-11ee-ad58-e53ccd11451b.jpg "2D Structure of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-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]oxan-2-yl]methyl hexadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.8552 | 85.52% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8021 | 80.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8110 | 81.10% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.7636 | 76.36% |
| P-glycoprotein substrate | + | 0.6454 | 64.54% |
| CYP3A4 substrate | + | 0.7487 | 74.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9023 | 90.23% |
| CYP3A4 inhibition | - | 0.7863 | 78.63% |
| CYP2C9 inhibition | - | 0.8174 | 81.74% |
| CYP2C19 inhibition | - | 0.8399 | 83.99% |
| CYP2D6 inhibition | - | 0.9224 | 92.24% |
| CYP1A2 inhibition | - | 0.8401 | 84.01% |
| CYP2C8 inhibition | + | 0.6997 | 69.97% |
| CYP inhibitory promiscuity | - | 0.6673 | 66.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6201 | 62.01% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9015 | 90.15% |
| Skin irritation | - | 0.5126 | 51.26% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7290 | 72.90% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6266 | 62.66% |
| skin sensitisation | - | 0.8568 | 85.68% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8245 | 82.45% |
| Acute Oral Toxicity (c) | III | 0.6428 | 64.28% |
| Estrogen receptor binding | + | 0.8396 | 83.96% |
| Androgen receptor binding | + | 0.7648 | 76.48% |
| Thyroid receptor binding | - | 0.4900 | 49.00% |
| Glucocorticoid receptor binding | + | 0.7137 | 71.37% |
| Aromatase binding | + | 0.6379 | 63.79% |
| PPAR gamma | + | 0.7609 | 76.09% |
| Honey bee toxicity | - | 0.7461 | 74.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7423 | 74.23% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.88% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.82% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.74% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.72% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.52% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.86% | 92.86% |
| CHEMBL240 | Q12809 | HERG | 95.22% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.98% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.62% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.78% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.11% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.52% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.46% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.38% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.79% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.53% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.82% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.46% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.38% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.16% | 95.89% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.77% | 85.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.14% | 85.30% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.10% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.67% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.64% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.87% | 95.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.49% | 83.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.51% | 97.29% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.22% | 96.43% |
| CHEMBL5028 | O14672 | ADAM10 | 83.19% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.97% | 90.08% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.57% | 82.50% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.40% | 89.92% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.78% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.03% | 94.33% |
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 | 162886486 |
| LOTUS | LTS0077213 |
| wikiData | Q104939342 |