[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-4'-[[(2R,5S,6R,7R,8R,10R)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-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]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
| Internal ID | 1b56936a-3ae1-4fd7-b04c-4bd0071c3c39 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-4'-[[(2R,5S,6R,7R,8R,10R)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-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]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | CCC(C)(C1C(=O)OC2(O1)C(OC(C(C2O)O)OC3C(C4(C(C5C(O4)CC6C5(CCC7C6CC=C8C7(C(CC(C8)O)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C)OCC3=C)O)C)O |
| SMILES (Isomeric) | CC[C@@](C)([C@@H]1C(=O)O[C@]2(O1)[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H]([C@@]4([C@H]([C@H]5[C@@H](O4)C[C@@H]6[C@@]5(CC[C@H]7[C@H]6CC=C8[C@@]7([C@@H](C[C@@H](C8)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C)OCC3=C)O)C)O |
| InChI | InChI=1S/C56H82O24/c1-12-53(10,67)47-48(66)80-56(79-47)25(5)71-49(39(63)45(56)64)76-40-22(2)20-69-55(46(40)65)23(3)37-35(78-55)19-33-31-14-13-29-17-30(60)18-36(54(29,11)32(31)15-16-52(33,37)9)75-50-42(38(62)34(61)21-68-50)77-51-44(74-28(8)59)43(73-27(7)58)41(24(4)70-51)72-26(6)57/h13,23-25,30-47,49-51,60-65,67H,2,12,14-21H2,1,3-11H3/t23-,24-,25+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40-,41-,42+,43+,44+,45+,46-,47-,49-,50-,51-,52-,53-,54-,55-,56+/m0/s1 |
| InChI Key | JUKUEUOEKLRHAT-NQYCSFKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H82O24 |
| Molecular Weight | 1139.20 g/mol |
| Exact Mass | 1138.51960348 g/mol |
| Topological Polar Surface Area (TPSA) | 330.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-4'-[[(2R,5S,6R,7R,8R,10R)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-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]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/6a6a4710-2529-11ee-b7c8-eb1d99b85619.jpg "2D Structure of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-4'-[[(2R,5S,6R,7R,8R,10R)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-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]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9475 | 94.75% |
| Caco-2 | - | 0.8624 | 86.24% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8356 | 83.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8113 | 81.13% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9267 | 92.67% |
| P-glycoprotein inhibitior | + | 0.7456 | 74.56% |
| P-glycoprotein substrate | + | 0.8050 | 80.50% |
| CYP3A4 substrate | + | 0.7718 | 77.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8828 | 88.28% |
| CYP3A4 inhibition | - | 0.5450 | 54.50% |
| CYP2C9 inhibition | - | 0.8426 | 84.26% |
| CYP2C19 inhibition | - | 0.8628 | 86.28% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.8819 | 88.19% |
| CYP2C8 inhibition | + | 0.8289 | 82.89% |
| CYP inhibitory promiscuity | - | 0.9384 | 93.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4533 | 45.33% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8981 | 89.81% |
| Skin irritation | + | 0.6648 | 66.48% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.6164 | 61.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7525 | 75.25% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5579 | 55.79% |
| skin sensitisation | - | 0.9141 | 91.41% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4692 | 46.92% |
| Acute Oral Toxicity (c) | III | 0.5354 | 53.54% |
| Estrogen receptor binding | + | 0.7497 | 74.97% |
| Androgen receptor binding | + | 0.7690 | 76.90% |
| Thyroid receptor binding | + | 0.6815 | 68.15% |
| Glucocorticoid receptor binding | + | 0.8179 | 81.79% |
| Aromatase binding | + | 0.6625 | 66.25% |
| PPAR gamma | + | 0.8114 | 81.14% |
| Honey bee toxicity | - | 0.5560 | 55.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 98.17% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.36% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 97.22% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.04% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.51% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.23% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.01% | 85.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.25% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.96% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.77% | 96.43% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.47% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.00% | 95.93% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 90.70% | 94.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.61% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.73% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.91% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.78% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.70% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.22% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.73% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.39% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.14% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.48% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.11% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 82.82% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.00% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.72% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.20% | 91.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.86% | 89.50% |
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