Methyl 6-[[17-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
| Internal ID | 56596176-f75d-4ddb-b7d0-164fde22a552 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates |
| IUPAC Name | methyl 6-[[17-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H66O15/c1-8-22(18(2)3)25(44)15-19(4)27-30(46)31(47)28-23-10-9-20-16-21(11-13-41(20,5)24(23)12-14-42(27,28)6)54-40-37(34(50)33(49)36(56-40)38(52)53-7)57-39-35(51)32(48)29(45)26(17-43)55-39/h18-24,26,28-29,32-37,39-40,43,45-46,48-51H,8-17H2,1-7H3 |
| InChI Key | TWQPHKYTTBBOBP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H66O15 |
| Molecular Weight | 811.00 g/mol |
| Exact Mass | 810.44017139 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of Methyl 6-[[17-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/fe0855f0-87a8-11ee-8eba-87af95f2c2d9.jpg "2D Structure of Methyl 6-[[17-(5-ethyl-6-methyl-4-oxoheptan-2-yl)-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8577 | 85.77% |
| Caco-2 | - | 0.8783 | 87.83% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8367 | 83.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8212 | 82.12% |
| OATP1B3 inhibitior | + | 0.8541 | 85.41% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7874 | 78.74% |
| P-glycoprotein inhibitior | + | 0.7323 | 73.23% |
| P-glycoprotein substrate | + | 0.5916 | 59.16% |
| CYP3A4 substrate | + | 0.7516 | 75.16% |
| CYP2C9 substrate | - | 0.7964 | 79.64% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| CYP3A4 inhibition | - | 0.7691 | 76.91% |
| CYP2C9 inhibition | - | 0.7844 | 78.44% |
| CYP2C19 inhibition | - | 0.8799 | 87.99% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.8843 | 88.43% |
| CYP2C8 inhibition | + | 0.6873 | 68.73% |
| CYP inhibitory promiscuity | - | 0.8728 | 87.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6403 | 64.03% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9128 | 91.28% |
| Skin irritation | - | 0.5708 | 57.08% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.7615 | 76.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6683 | 66.83% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.7033 | 70.33% |
| skin sensitisation | - | 0.9079 | 90.79% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7357 | 73.57% |
| Acute Oral Toxicity (c) | III | 0.5327 | 53.27% |
| Estrogen receptor binding | + | 0.8459 | 84.59% |
| Androgen receptor binding | + | 0.7679 | 76.79% |
| Thyroid receptor binding | - | 0.5851 | 58.51% |
| Glucocorticoid receptor binding | + | 0.6891 | 68.91% |
| Aromatase binding | + | 0.6894 | 68.94% |
| PPAR gamma | + | 0.7476 | 74.76% |
| Honey bee toxicity | - | 0.6391 | 63.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9719 | 97.19% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.58% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.43% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.54% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.95% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.84% | 98.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.62% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.44% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.92% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.73% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.35% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.49% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.44% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.27% | 96.90% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.49% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.85% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.23% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.01% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.87% | 98.05% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.50% | 96.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.09% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.89% | 96.43% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.63% | 96.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.54% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.35% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.26% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.05% | 94.45% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.99% | 82.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.25% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.13% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.08% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.00% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.47% | 99.23% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.34% | 98.46% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74946476 |
| LOTUS | LTS0184969 |
| wikiData | Q105266014 |