[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8R,9S,10S,11R,13R,14R,17R)-11-acetyloxy-17-[(2S,5R)-6-hydroxy-6-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
| Internal ID | 4ff44e65-2591-4093-975b-5f50ea428a5b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8R,9S,10S,11R,13R,14R,17R)-11-acetyloxy-17-[(2S,5R)-6-hydroxy-6-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C2CCC3(C2(CC(C4(C3CC=C5C4CCC(C5(C)C)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@@H](CC[C@H](C(C)(C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@H]2CC[C@]3([C@@]2(C[C@H]([C@]4([C@@H]3CC=C5[C@@H]4CC[C@@H](C5(C)C)O[C@@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C)C |
| InChI | InChI=1S/C60H90O23/c1-29(18-22-46(57(13,14)70)83-55-53(79-38(10)69)51(77-36(8)67)49(75-34(6)65)43(81-55)28-72-31(3)62)39-24-25-58(15)44-21-19-40-41(60(44,17)47(73-32(4)63)26-59(39,58)16)20-23-45(56(40,11)12)82-54-52(78-37(9)68)50(76-35(7)66)48(74-33(5)64)42(80-54)27-71-30(2)61/h19,29,39,41-55,70H,18,20-28H2,1-17H3/t29-,39+,41-,42-,43+,44+,45-,46+,47+,48-,49+,50+,51-,52+,53-,54+,55+,58+,59+,60+/m0/s1 |
| InChI Key | YRDBSDPBGQTQNX-GJZXNQBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H90O23 |
| Molecular Weight | 1179.30 g/mol |
| Exact Mass | 1178.58728911 g/mol |
| Topological Polar Surface Area (TPSA) | 294.00 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8R,9S,10S,11R,13R,14R,17R)-11-acetyloxy-17-[(2S,5R)-6-hydroxy-6-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d971bef0-8557-11ee-be83-b3d7672a525a.jpg "2D Structure of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[[(3S,8R,9S,10S,11R,13R,14R,17R)-11-acetyloxy-17-[(2S,5R)-6-hydroxy-6-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 97.96% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.08% | 94.73% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.07% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.28% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.20% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.01% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.75% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.72% | 96.47% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.41% | 91.65% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.81% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.67% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.95% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.86% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.67% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.04% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.97% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.90% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.57% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.45% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.37% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.64% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.27% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.11% | 94.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.17% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Siraitia grosvenorii |
| PubChem | 163106770 |
| LOTUS | LTS0181400 |
| wikiData | Q105352728 |