17-[5-[3,4-Dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
| Internal ID | 807ab016-1cef-4572-93f9-0acd931c9ea7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 17-[5-[3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H64O13/c1-17(2)25(49-34-31(45)29(43)26(50-34)16-48-33-30(44)28(42)24(41)15-47-33)7-6-18(3)20-13-22(39)32-36(20,5)11-9-27-35(4)10-8-19(38)12-21(35)23(40)14-37(27,32)46/h17-34,38-46H,6-16H2,1-5H3 |
| InChI Key | YKHJOBIHNUFGLM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H64O13 |
| Molecular Weight | 716.90 g/mol |
| Exact Mass | 716.43469209 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.42 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 17-[5-[3,4-Dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/9d452490-86e9-11ee-b1ee-cd1d3f558098.jpg "2D Structure of 17-[5-[3,4-Dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6146 | 61.46% |
| Caco-2 | - | 0.8747 | 87.47% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7124 | 71.24% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.8332 | 83.32% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7881 | 78.81% |
| P-glycoprotein inhibitior | + | 0.6931 | 69.31% |
| P-glycoprotein substrate | + | 0.5903 | 59.03% |
| CYP3A4 substrate | + | 0.7389 | 73.89% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.9519 | 95.19% |
| CYP2C9 inhibition | - | 0.8865 | 88.65% |
| CYP2C19 inhibition | - | 0.8773 | 87.73% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.9285 | 92.85% |
| CYP2C8 inhibition | + | 0.5269 | 52.69% |
| CYP inhibitory promiscuity | - | 0.9586 | 95.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6138 | 61.38% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9152 | 91.52% |
| Skin irritation | - | 0.6940 | 69.40% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.5578 | 55.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6983 | 69.83% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7801 | 78.01% |
| skin sensitisation | - | 0.9224 | 92.24% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8682 | 86.82% |
| Acute Oral Toxicity (c) | I | 0.7671 | 76.71% |
| Estrogen receptor binding | + | 0.7264 | 72.64% |
| Androgen receptor binding | + | 0.6684 | 66.84% |
| Thyroid receptor binding | - | 0.6168 | 61.68% |
| Glucocorticoid receptor binding | - | 0.5359 | 53.59% |
| Aromatase binding | + | 0.6495 | 64.95% |
| PPAR gamma | + | 0.6654 | 66.54% |
| Honey bee toxicity | - | 0.6726 | 67.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8852 | 88.52% |
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 | 99.29% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.69% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.04% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.79% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.17% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.11% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.99% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.27% | 92.86% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.36% | 97.93% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.29% | 93.18% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.21% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.97% | 89.05% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 88.48% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.64% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.15% | 96.77% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.98% | 98.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.95% | 96.47% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.45% | 92.78% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.85% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.70% | 82.69% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 85.59% | 99.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.57% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.48% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.74% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.54% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.67% | 97.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.51% | 82.50% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.88% | 97.78% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.96% | 95.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.85% | 95.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.25% | 89.62% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.05% | 80.33% |
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 | 73836726 |
| LOTUS | LTS0164677 |
| wikiData | Q105349688 |