1beta-[2-O-(3-O-beta-D-Glucopyranosyl-alpha-L-rhamnopyranosyl)-4-O-acetyl-alpha-L-arabinopyranosyloxy]spirosta-5,25(27)-dien-3beta-ol
| Internal ID | 86e1404f-8eef-49e4-8623-5ed070d98ecc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(3S,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl] acetate |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)OC(=O)C)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC19CCC(=C)CO9 |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)OC(=O)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)O[C@]19CCC(=C)CO9 |
| InChI | InChI=1S/C46H70O18/c1-19-9-12-46(57-17-19)20(2)32-28(64-46)15-27-25-8-7-23-13-24(49)14-31(45(23,6)26(25)10-11-44(27,32)5)61-43-40(35(52)30(18-56-43)59-22(4)48)63-42-38(55)39(33(50)21(3)58-42)62-41-37(54)36(53)34(51)29(16-47)60-41/h7,20-21,24-43,47,49-55H,1,8-18H2,2-6H3/t20-,21-,24+,25+,26-,27-,28-,29+,30-,31+,32-,33-,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+/m0/s1 |
| InChI Key | FOJJQYKXSZXXDL-UUHCRPJRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H70O18 |
| Molecular Weight | 911.00 g/mol |
| Exact Mass | 910.45621538 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.31 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 1beta-[2-O-(3-O-beta-D-Glucopyranosyl-alpha-L-rhamnopyranosyl)-4-O-acetyl-alpha-L-arabinopyranosyloxy]spirosta-5,25(27)-dien-3beta-ol](https://plantaedb.com/storage/docs/compounds/2023/07/8312f2d0-2549-11ee-b4cd-758ac3a7f209.jpg "2D Structure of 1beta-[2-O-(3-O-beta-D-Glucopyranosyl-alpha-L-rhamnopyranosyl)-4-O-acetyl-alpha-L-arabinopyranosyloxy]spirosta-5,25(27)-dien-3beta-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8103 | 81.03% |
| Caco-2 | - | 0.8851 | 88.51% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7885 | 78.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8356 | 83.56% |
| OATP1B3 inhibitior | + | 0.8568 | 85.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9282 | 92.82% |
| P-glycoprotein inhibitior | + | 0.7385 | 73.85% |
| P-glycoprotein substrate | + | 0.6755 | 67.55% |
| CYP3A4 substrate | + | 0.7625 | 76.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.8845 | 88.45% |
| CYP2C9 inhibition | - | 0.9065 | 90.65% |
| CYP2C19 inhibition | - | 0.9142 | 91.42% |
| CYP2D6 inhibition | - | 0.9374 | 93.74% |
| CYP1A2 inhibition | - | 0.9048 | 90.48% |
| CYP2C8 inhibition | + | 0.7935 | 79.35% |
| CYP inhibitory promiscuity | - | 0.9461 | 94.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5488 | 54.88% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9111 | 91.11% |
| Skin irritation | + | 0.5679 | 56.79% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7590 | 75.90% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7195 | 71.95% |
| skin sensitisation | - | 0.9109 | 91.09% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8743 | 87.43% |
| Acute Oral Toxicity (c) | III | 0.4393 | 43.93% |
| Estrogen receptor binding | + | 0.8498 | 84.98% |
| Androgen receptor binding | + | 0.7289 | 72.89% |
| Thyroid receptor binding | - | 0.5457 | 54.57% |
| Glucocorticoid receptor binding | + | 0.6980 | 69.80% |
| Aromatase binding | + | 0.7021 | 70.21% |
| PPAR gamma | + | 0.7727 | 77.27% |
| Honey bee toxicity | - | 0.5789 | 57.89% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5445 | 54.45% |
| Fish aquatic toxicity | + | 0.9699 | 96.99% |
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 | 98.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.10% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.99% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.70% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.97% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.33% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.03% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.45% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 88.17% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.24% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.39% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.99% | 89.05% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.98% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.22% | 90.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.50% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.46% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.96% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.35% | 98.10% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.30% | 92.94% |
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