17-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol
| Internal ID | 175361f7-18e6-4897-9c6a-e77a2bf5ad46 |
| 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-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)OC5C(C(C(CO5)OC)O)OC)C)O)O)C)O)OC6C(C(C(O6)CO)O)O |
| SMILES (Isomeric) | CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)OC5C(C(C(CO5)OC)O)OC)C)O)O)C)O)OC6C(C(C(O6)CO)O)O |
| InChI | InChI=1S/C39H68O14/c1-18(2)23(51-35-32(46)30(44)25(16-40)53-35)9-8-19(3)20-14-21(41)34-37(20,4)13-11-27-38(5)12-10-24(29(43)28(38)22(42)15-39(27,34)47)52-36-33(49-7)31(45)26(48-6)17-50-36/h18-36,40-47H,8-17H2,1-7H3 |
| InChI Key | XRPZNOLWSDIWHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H68O14 |
| Molecular Weight | 760.90 g/mol |
| Exact Mass | 760.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 12 |
| 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-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/bda911b0-7ef4-11ee-bce9-ef3be4f79fee.jpg "2D Structure of 17-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,8,15-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4742 | 47.42% |
| Caco-2 | - | 0.8798 | 87.98% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6600 | 66.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8323 | 83.23% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.5829 | 58.29% |
| P-glycoprotein inhibitior | + | 0.7338 | 73.38% |
| P-glycoprotein substrate | + | 0.6125 | 61.25% |
| CYP3A4 substrate | + | 0.7431 | 74.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| 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 | + | 0.5642 | 56.42% |
| CYP inhibitory promiscuity | - | 0.9645 | 96.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6193 | 61.93% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9115 | 91.15% |
| Skin irritation | - | 0.7214 | 72.14% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.5878 | 58.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7469 | 74.69% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7101 | 71.01% |
| skin sensitisation | - | 0.9215 | 92.15% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8464 | 84.64% |
| Acute Oral Toxicity (c) | I | 0.6583 | 65.83% |
| Estrogen receptor binding | + | 0.7385 | 73.85% |
| Androgen receptor binding | + | 0.6905 | 69.05% |
| Thyroid receptor binding | - | 0.6007 | 60.07% |
| Glucocorticoid receptor binding | + | 0.5761 | 57.61% |
| Aromatase binding | + | 0.6340 | 63.40% |
| PPAR gamma | + | 0.6877 | 68.77% |
| Honey bee toxicity | - | 0.6008 | 60.08% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.08% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.27% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.03% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.94% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.50% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.79% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.53% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.85% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.02% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.17% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.11% | 89.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.61% | 97.93% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.79% | 97.28% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.68% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.83% | 97.14% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.80% | 95.36% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.37% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.99% | 92.78% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.57% | 99.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.05% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.42% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.38% | 93.18% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.15% | 95.83% |
| CHEMBL204 | P00734 | Thrombin | 83.00% | 96.01% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.69% | 92.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.41% | 96.43% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.29% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.82% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.58% | 92.88% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.33% | 95.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.01% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.68% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.63% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.55% | 93.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.11% | 92.98% |
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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| There are no matching plants. |
| PubChem | 14558901 |
| LOTUS | LTS0034453 |
| wikiData | Q105340657 |