ST 27:1;O;Hex;FA 16:0
| Internal ID | 76e299a3-d851-4b68-9688-64932309493d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3 |
| InChI Key | YPMUZVRAVKLKGC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H86O7 |
| Molecular Weight | 787.20 g/mol |
| Exact Mass | 786.63735508 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 14.30 |
| Atomic LogP (AlogP) | 11.25 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8291 | 82.91% |
| OATP2B1 inhibitior | - | 0.5795 | 57.95% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.8305 | 83.05% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7026 | 70.26% |
| BSEP inhibitior | + | 0.8345 | 83.45% |
| P-glycoprotein inhibitior | + | 0.7248 | 72.48% |
| P-glycoprotein substrate | + | 0.6908 | 69.08% |
| CYP3A4 substrate | + | 0.7535 | 75.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.8585 | 85.85% |
| CYP2C9 inhibition | - | 0.7605 | 76.05% |
| CYP2C19 inhibition | - | 0.8202 | 82.02% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.7844 | 78.44% |
| CYP2C8 inhibition | + | 0.6562 | 65.62% |
| CYP inhibitory promiscuity | - | 0.7486 | 74.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6813 | 68.13% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9078 | 90.78% |
| Skin irritation | + | 0.4939 | 49.39% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.8054 | 80.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3850 | 38.50% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7012 | 70.12% |
| skin sensitisation | - | 0.8841 | 88.41% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9185 | 91.85% |
| Acute Oral Toxicity (c) | III | 0.6283 | 62.83% |
| Estrogen receptor binding | + | 0.8237 | 82.37% |
| Androgen receptor binding | + | 0.7046 | 70.46% |
| Thyroid receptor binding | - | 0.6287 | 62.87% |
| Glucocorticoid receptor binding | + | 0.5492 | 54.92% |
| Aromatase binding | + | 0.5671 | 56.71% |
| PPAR gamma | + | 0.6183 | 61.83% |
| Honey bee toxicity | - | 0.7900 | 79.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6973 | 69.73% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 | 99.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.81% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.15% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.71% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.08% | 92.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.27% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.17% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.57% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.25% | 95.89% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.06% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.01% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.95% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.65% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.54% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.49% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.41% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.87% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.07% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.76% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.71% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.56% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.54% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.52% | 94.73% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.17% | 89.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.06% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.46% | 82.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.77% | 95.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.54% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.69% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.55% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.46% | 98.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.34% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.24% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.06% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.00% | 91.81% |
| CHEMBL5028 | O14672 | ADAM10 | 80.87% | 97.50% |
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 | 13051628 |
| LOTUS | LTS0176138 |
| wikiData | Q104201945 |