(2S,3R,4S,5S)-2-[[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
| Internal ID | 99d5f1eb-a42d-4b0d-a426-7848e4a4de0f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2S,3R,4S,5S)-2-[[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(CO5)O)O)O)C)C)O |
| SMILES (Isomeric) | C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)C)C)O |
| InChI | InChI=1S/C26H42O6/c1-14(27)18-6-7-19-17-5-4-15-12-16(32-24-23(30)22(29)21(28)13-31-24)8-10-25(15,2)20(17)9-11-26(18,19)3/h4,14,16-24,27-30H,5-13H2,1-3H3/t14-,16+,17+,18-,19+,20+,21+,22+,23-,24+,25+,26-/m1/s1 |
| InChI Key | YFIOFUXOTTZTHS-CYFIPZLNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O6 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S)-2-[[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/07/c77489e0-25ef-11ee-a0a6-2d1aa7beb696.jpg "2D Structure of (2S,3R,4S,5S)-2-[[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8774 | 87.74% |
| Caco-2 | - | 0.7738 | 77.38% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7201 | 72.01% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.9357 | 93.57% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7292 | 72.92% |
| BSEP inhibitior | - | 0.7548 | 75.48% |
| P-glycoprotein inhibitior | - | 0.6044 | 60.44% |
| P-glycoprotein substrate | + | 0.5252 | 52.52% |
| CYP3A4 substrate | + | 0.7304 | 73.04% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | - | 0.9385 | 93.85% |
| CYP2C9 inhibition | - | 0.8943 | 89.43% |
| CYP2C19 inhibition | - | 0.9073 | 90.73% |
| CYP2D6 inhibition | - | 0.9280 | 92.80% |
| CYP1A2 inhibition | - | 0.8144 | 81.44% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9357 | 93.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6402 | 64.02% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9737 | 97.37% |
| Skin irritation | + | 0.5245 | 52.45% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.8044 | 80.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3907 | 39.07% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6840 | 68.40% |
| skin sensitisation | - | 0.8983 | 89.83% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9200 | 92.00% |
| Acute Oral Toxicity (c) | I | 0.3261 | 32.61% |
| Estrogen receptor binding | + | 0.6641 | 66.41% |
| Androgen receptor binding | + | 0.6774 | 67.74% |
| Thyroid receptor binding | + | 0.5150 | 51.50% |
| Glucocorticoid receptor binding | + | 0.7811 | 78.11% |
| Aromatase binding | + | 0.5317 | 53.17% |
| PPAR gamma | - | 0.5629 | 56.29% |
| Honey bee toxicity | - | 0.7541 | 75.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 0.9593 | 95.93% |
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 | 98.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.89% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.54% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.50% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.87% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.88% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.35% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.88% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.39% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.02% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.94% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.78% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.06% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.18% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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