17-[5-[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol
| Internal ID | f1ec11c9-abfa-4f2e-af8a-a9af44f1709e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 17-[5-[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H68O13/c1-18(2)26(50-37-35(32(45)27(16-40)51-37)52-36-34(48-7)33(46)28(47-6)17-49-36)9-8-19(3)22-15-25(43)29-20-14-24(42)30-31(44)23(41)11-13-38(30,4)21(20)10-12-39(22,29)5/h18-37,40-46H,8-17H2,1-7H3 |
| InChI Key | NYZYTLFOAUNRRR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H68O13 |
| Molecular Weight | 744.90 g/mol |
| Exact Mass | 744.46599222 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 17-[5-[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/ab9647a0-875d-11ee-a4dc-77da17a7aa58.jpg "2D Structure of 17-[5-[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4742 | 47.42% |
| Caco-2 | - | 0.8721 | 87.21% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6600 | 66.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8517 | 85.17% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5524 | 55.24% |
| P-glycoprotein inhibitior | + | 0.7176 | 71.76% |
| P-glycoprotein substrate | + | 0.6160 | 61.60% |
| CYP3A4 substrate | + | 0.7570 | 75.70% |
| 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 | + | 0.5369 | 53.69% |
| 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 | - | 0.9198 | 91.98% |
| Skin irritation | - | 0.7214 | 72.14% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.6226 | 62.26% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7313 | 73.13% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6351 | 63.51% |
| skin sensitisation | - | 0.9215 | 92.15% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8330 | 83.30% |
| Acute Oral Toxicity (c) | I | 0.6583 | 65.83% |
| Estrogen receptor binding | + | 0.7289 | 72.89% |
| Androgen receptor binding | + | 0.6971 | 69.71% |
| Thyroid receptor binding | - | 0.6017 | 60.17% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6202 | 62.02% |
| PPAR gamma | + | 0.6511 | 65.11% |
| Honey bee toxicity | - | 0.5199 | 51.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 98.59% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.67% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.27% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.67% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.50% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.87% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.71% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.60% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.96% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.56% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.43% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.65% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.64% | 89.05% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.60% | 95.36% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.22% | 93.18% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.70% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.17% | 97.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.23% | 92.94% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.76% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.66% | 92.62% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.59% | 92.86% |
| CHEMBL5028 | O14672 | ADAM10 | 81.98% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.96% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.91% | 97.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.87% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.40% | 95.89% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 80.72% | 92.86% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.51% | 97.28% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.30% | 92.78% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.10% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.04% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837420 |
| LOTUS | LTS0240439 |
| wikiData | Q105187799 |