[(25R)-12beta-Hydroxy-5beta-spirostane-3beta-yl]2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside
| Internal ID | 6f19e538-dc34-4aba-8215-453a3e3adeea |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18R)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C)OC1 |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C)C)OC1 |
| InChI | InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-36-34(32(46)30(44)26(15-41)51-36)52-35-33(47)31(45)29(43)25(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3/t17-,18+,19-,20+,21-,22+,23+,24+,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35+,36-,37+,38-,39-/m1/s1 |
| InChI Key | RKZUGPISZBGVAW-CEMHPPLNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O14 |
| Molecular Weight | 756.90 g/mol |
| Exact Mass | 756.42960671 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 0.41 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(25R)-12beta-Hydroxy-5beta-spirostane-3beta-yl]2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside](https://plantaedb.com/storage/docs/compounds/2023/07/25r-12beta-hydroxy-5beta-spirostane-3beta-yl2-o-beta-d-glucopyranosyl-beta-d-glucopyranoside.jpg "2D Structure of [(25R)-12beta-Hydroxy-5beta-spirostane-3beta-yl]2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5246 | 52.46% |
| Caco-2 | - | 0.8837 | 88.37% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6174 | 61.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9229 | 92.29% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7227 | 72.27% |
| P-glycoprotein inhibitior | + | 0.6997 | 69.97% |
| P-glycoprotein substrate | - | 0.6136 | 61.36% |
| CYP3A4 substrate | + | 0.7374 | 73.74% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8164 | 81.64% |
| CYP3A4 inhibition | - | 0.9473 | 94.73% |
| CYP2C9 inhibition | - | 0.9215 | 92.15% |
| CYP2C19 inhibition | - | 0.8997 | 89.97% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.9215 | 92.15% |
| CYP2C8 inhibition | + | 0.6063 | 60.63% |
| CYP inhibitory promiscuity | - | 0.9616 | 96.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9153 | 91.53% |
| Skin irritation | - | 0.6555 | 65.55% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.7588 | 75.88% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7343 | 73.43% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.9125 | 91.25% |
| skin sensitisation | - | 0.9420 | 94.20% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7693 | 76.93% |
| Acute Oral Toxicity (c) | I | 0.8185 | 81.85% |
| Estrogen receptor binding | + | 0.7728 | 77.28% |
| Androgen receptor binding | + | 0.6963 | 69.63% |
| Thyroid receptor binding | - | 0.6100 | 61.00% |
| Glucocorticoid receptor binding | - | 0.5450 | 54.50% |
| Aromatase binding | + | 0.6466 | 64.66% |
| PPAR gamma | + | 0.6681 | 66.81% |
| Honey bee toxicity | - | 0.5439 | 54.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7523 | 75.23% |
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 | 97.67% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.45% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.33% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.11% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.77% | 89.05% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.88% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.83% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.44% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.40% | 95.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.93% | 97.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.75% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.66% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.34% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.09% | 94.45% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.02% | 97.31% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.25% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.83% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.27% | 96.38% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.95% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.70% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.44% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.91% | 97.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.22% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.60% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.26% | 95.58% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.24% | 98.05% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.95% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.66% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.64% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.42% | 93.10% |
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