[(25R)-26-(beta-D-Glucopyranosyloxy)-5beta-furosta-20(22)-ene-3beta-yl]2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside
| Internal ID | 7a57bfb6-81ed-496f-b866-3635266426e8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O |
| SMILES (Isomeric) | CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| InChI | InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19-,21-,22+,23-,24+,25+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1 |
| InChI Key | ROHLIYKWVMBBFX-MASSTULISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H74O18 |
| Molecular Weight | 903.10 g/mol |
| Exact Mass | 902.48751551 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -0.83 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(25R)-26-(beta-D-Glucopyranosyloxy)-5beta-furosta-20(22)-ene-3beta-yl]2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside](https://plantaedb.com/storage/docs/compounds/2023/07/d09544c0-2531-11ee-a8a6-951dfd6ebb19.jpg "2D Structure of [(25R)-26-(beta-D-Glucopyranosyloxy)-5beta-furosta-20(22)-ene-3beta-yl]2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6445 | 64.45% |
| Caco-2 | - | 0.8852 | 88.52% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7407 | 74.07% |
| OATP2B1 inhibitior | - | 0.8713 | 87.13% |
| OATP1B1 inhibitior | + | 0.8652 | 86.52% |
| OATP1B3 inhibitior | + | 0.9071 | 90.71% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6097 | 60.97% |
| P-glycoprotein inhibitior | + | 0.7367 | 73.67% |
| P-glycoprotein substrate | + | 0.5544 | 55.44% |
| CYP3A4 substrate | + | 0.7421 | 74.21% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8244 | 82.44% |
| CYP3A4 inhibition | - | 0.9512 | 95.12% |
| CYP2C9 inhibition | - | 0.9111 | 91.11% |
| CYP2C19 inhibition | - | 0.9033 | 90.33% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.8836 | 88.36% |
| CYP2C8 inhibition | + | 0.6099 | 60.99% |
| CYP inhibitory promiscuity | - | 0.8713 | 87.13% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5860 | 58.60% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9107 | 91.07% |
| Skin irritation | - | 0.5827 | 58.27% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.7838 | 78.38% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8279 | 82.79% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9241 | 92.41% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9177 | 91.77% |
| Acute Oral Toxicity (c) | I | 0.6824 | 68.24% |
| Estrogen receptor binding | + | 0.8197 | 81.97% |
| Androgen receptor binding | + | 0.7479 | 74.79% |
| Thyroid receptor binding | - | 0.5298 | 52.98% |
| Glucocorticoid receptor binding | + | 0.5931 | 59.31% |
| Aromatase binding | + | 0.6622 | 66.22% |
| PPAR gamma | + | 0.7241 | 72.41% |
| Honey bee toxicity | - | 0.5983 | 59.83% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9372 | 93.72% |
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 | 97.23% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.41% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.61% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.04% | 97.79% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.04% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.72% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.50% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.98% | 98.10% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.37% | 92.86% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.35% | 93.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.02% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.81% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.74% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.52% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.42% | 91.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.39% | 98.05% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.78% | 97.64% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.03% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.83% | 95.58% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.78% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.76% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.74% | 97.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.71% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.34% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.78% | 92.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.51% | 96.37% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.05% | 94.75% |
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compound!
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