17-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,6,15-triol
| Internal ID | 3fb11c5a-e891-468b-a6cb-13d2c6401634 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 17-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,6,15-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H66O13/c1-17(2)25(49-35-33(46)32(45)27(15-39)51-35)8-7-18(3)21-14-23(41)28-19-13-22(40)29-31(44)26(50-36-34(47-6)30(43)24(42)16-48-36)10-12-37(29,4)20(19)9-11-38(21,28)5/h17-36,39-46H,7-16H2,1-6H3 |
| InChI Key | JQOCPCPYDBYGRF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H66O13 |
| Molecular Weight | 730.90 g/mol |
| Exact Mass | 730.45034216 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 17-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,6,15-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d261f190-83f5-11ee-a558-7772b3884cd6.jpg "2D Structure of 17-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,6,15-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4742 | 47.42% |
| Caco-2 | - | 0.8781 | 87.81% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6600 | 66.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8534 | 85.34% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7871 | 78.71% |
| P-glycoprotein inhibitior | + | 0.7049 | 70.49% |
| P-glycoprotein substrate | + | 0.5451 | 54.51% |
| CYP3A4 substrate | + | 0.7471 | 74.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8278 | 82.78% |
| CYP3A4 inhibition | - | 0.9428 | 94.28% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.8820 | 88.20% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.9221 | 92.21% |
| CYP2C8 inhibition | + | 0.5230 | 52.30% |
| CYP inhibitory promiscuity | - | 0.9645 | 96.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6193 | 61.93% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9153 | 91.53% |
| Skin irritation | - | 0.7214 | 72.14% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.6626 | 66.26% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7252 | 72.52% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9215 | 92.15% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.9128 | 91.28% |
| Acute Oral Toxicity (c) | I | 0.6583 | 65.83% |
| Estrogen receptor binding | + | 0.7591 | 75.91% |
| Androgen receptor binding | + | 0.6744 | 67.44% |
| Thyroid receptor binding | - | 0.5913 | 59.13% |
| Glucocorticoid receptor binding | - | 0.4734 | 47.34% |
| Aromatase binding | + | 0.6097 | 60.97% |
| PPAR gamma | + | 0.6598 | 65.98% |
| Honey bee toxicity | - | 0.5923 | 59.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.6851 | 68.51% |
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 | 98.63% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.35% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.93% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.78% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.73% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.50% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.30% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.39% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.25% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.06% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.02% | 94.45% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.20% | 95.36% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.19% | 97.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.14% | 92.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.89% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.54% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.49% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.43% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.46% | 92.78% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.81% | 97.28% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.86% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.76% | 89.63% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.07% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.47% | 93.18% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.02% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.02% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.73% | 96.43% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.72% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.12% | 97.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.78% | 95.83% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.47% | 90.71% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.12% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.07% | 92.50% |
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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| PubChem | 162990123 |
| LOTUS | LTS0179350 |
| wikiData | Q105133567 |