[(25R)-12-Oxo-5beta-spirostane-3beta-yl]2-O-beta-D-glucopyranosyl-beta-D-galactopyranoside
| Internal ID | 001b384b-1c29-472d-b143-39800d8317ab |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,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-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)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(=O)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)C)C)OC1 |
| InChI | InChI=1S/C39H62O14/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/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19-,20+,21-,22+,23+,24+,25-,26-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-/m1/s1 |
| InChI Key | KARYILHRSIVKPA-XDJFTHQSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H62O14 |
| Molecular Weight | 754.90 g/mol |
| Exact Mass | 754.41395665 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.62 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(25R)-12-Oxo-5beta-spirostane-3beta-yl]2-O-beta-D-glucopyranosyl-beta-D-galactopyranoside](https://plantaedb.com/storage/docs/compounds/2023/07/25r-12-oxo-5beta-spirostane-3beta-yl2-o-beta-d-glucopyranosyl-beta-d-galactopyranoside.jpg "2D Structure of [(25R)-12-Oxo-5beta-spirostane-3beta-yl]2-O-beta-D-glucopyranosyl-beta-D-galactopyranoside")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8905 | 89.05% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7795 | 77.95% |
| OATP2B1 inhibitior | - | 0.8666 | 86.66% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6037 | 60.37% |
| P-glycoprotein inhibitior | + | 0.7085 | 70.85% |
| P-glycoprotein substrate | - | 0.6068 | 60.68% |
| CYP3A4 substrate | + | 0.7354 | 73.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.9505 | 95.05% |
| CYP2C9 inhibition | - | 0.9148 | 91.48% |
| CYP2C19 inhibition | - | 0.8948 | 89.48% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.9134 | 91.34% |
| CYP2C8 inhibition | + | 0.5426 | 54.26% |
| CYP inhibitory promiscuity | - | 0.9439 | 94.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6468 | 64.68% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9201 | 92.01% |
| Skin irritation | - | 0.6781 | 67.81% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.8154 | 81.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7110 | 71.10% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.9458 | 94.58% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.7157 | 71.57% |
| Estrogen receptor binding | + | 0.8073 | 80.73% |
| Androgen receptor binding | + | 0.7189 | 71.89% |
| Thyroid receptor binding | - | 0.6212 | 62.12% |
| Glucocorticoid receptor binding | - | 0.4744 | 47.44% |
| Aromatase binding | + | 0.6485 | 64.85% |
| PPAR gamma | + | 0.6788 | 67.88% |
| Honey bee toxicity | - | 0.5547 | 55.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8713 | 87.13% |
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 | 97.59% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.56% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.33% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.05% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.78% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.81% | 98.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.72% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.06% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.71% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.58% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.39% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.15% | 93.04% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.74% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.36% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.19% | 100.00% |
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