2-[[6,8,15-Trihydroxy-10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
| Internal ID | 83c7346f-879f-40fa-acff-3bfda9c31e51 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[[6,8,15-trihydroxy-10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H62O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h6-7,17-34,38-46H,8-16H2,1-5H3 |
| InChI Key | MGFMNCYWBPKUTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H62O13 |
| Molecular Weight | 714.90 g/mol |
| Exact Mass | 714.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.20 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[[6,8,15-Trihydroxy-10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/172a9930-81a4-11ee-9b58-cb782e90e325.jpg "2D Structure of 2-[[6,8,15-Trihydroxy-10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6753 | 67.53% |
| Caco-2 | - | 0.8751 | 87.51% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6969 | 69.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8551 | 85.51% |
| OATP1B3 inhibitior | + | 0.8853 | 88.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6233 | 62.33% |
| P-glycoprotein inhibitior | + | 0.6920 | 69.20% |
| P-glycoprotein substrate | + | 0.5471 | 54.71% |
| CYP3A4 substrate | + | 0.7198 | 71.98% |
| CYP2C9 substrate | - | 0.7993 | 79.93% |
| CYP2D6 substrate | - | 0.8357 | 83.57% |
| CYP3A4 inhibition | - | 0.9647 | 96.47% |
| CYP2C9 inhibition | - | 0.9102 | 91.02% |
| CYP2C19 inhibition | - | 0.8924 | 89.24% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9050 | 90.50% |
| CYP2C8 inhibition | + | 0.5480 | 54.80% |
| CYP inhibitory promiscuity | - | 0.9730 | 97.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6152 | 61.52% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9178 | 91.78% |
| Skin irritation | - | 0.6595 | 65.95% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7691 | 76.91% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7573 | 75.73% |
| skin sensitisation | - | 0.8971 | 89.71% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8888 | 88.88% |
| Acute Oral Toxicity (c) | I | 0.5243 | 52.43% |
| Estrogen receptor binding | + | 0.7638 | 76.38% |
| Androgen receptor binding | + | 0.6513 | 65.13% |
| Thyroid receptor binding | - | 0.5693 | 56.93% |
| Glucocorticoid receptor binding | + | 0.5693 | 56.93% |
| Aromatase binding | + | 0.6186 | 61.86% |
| PPAR gamma | + | 0.7137 | 71.37% |
| Honey bee toxicity | - | 0.6364 | 63.64% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9313 | 93.13% |
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 | 99.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.05% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 93.80% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.48% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.40% | 85.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.55% | 96.77% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.08% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.82% | 95.58% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.70% | 92.98% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.56% | 97.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.88% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.79% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.49% | 82.69% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.07% | 97.31% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.89% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.85% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.61% | 95.71% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 86.35% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.31% | 96.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.36% | 91.49% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.07% | 98.10% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.33% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.05% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.18% | 94.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.82% | 83.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.31% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.10% | 89.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.52% | 98.33% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.94% | 99.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.55% | 82.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.31% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74000173 |
| LOTUS | LTS0004640 |
| wikiData | Q105163280 |