(2S,4aR,4bS,6aS,11aS,11bR)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]peroxy]oxan-2-yl]oxy-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid
| Internal ID | ec551ff3-ba4d-4a99-b974-505fa27c8d1b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2S,4aR,4bS,6aS,11aS,11bR)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]peroxy]oxan-2-yl]oxy-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OOC2C(OC(C(C2O)OOC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8=C(C=C(C(=C87)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C(=O)O)C)C)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OO[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)OO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)CC8=C(C=C(C(=C87)C)CCC(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C(=O)O)C)C)CO)O)O)O |
| InChI | InChI=1S/C54H82O24/c1-21(20-69-49-42(63)41(62)38(59)33(18-55)73-49)7-8-25-15-30(48(67)68)29-17-32-28-10-9-26-16-27(11-13-53(26,5)31(28)12-14-54(32,6)35(29)22(25)2)72-52-47(76-78-51-44(65)40(61)37(58)24(4)71-51)45(66)46(34(19-56)74-52)75-77-50-43(64)39(60)36(57)23(3)70-50/h9,15,21,23-24,27-28,31-34,36-47,49-52,55-66H,7-8,10-14,16-20H2,1-6H3,(H,67,68)/t21?,23-,24-,27-,28+,31-,32-,33+,34+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46+,47+,49+,50-,51-,52+,53-,54-/m0/s1 |
| InChI Key | CRNKSBJCZWRCOX-XCUPXEOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H82O24 |
| Molecular Weight | 1115.20 g/mol |
| Exact Mass | 1114.51960348 g/mol |
| Topological Polar Surface Area (TPSA) | 372.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (2S,4aR,4bS,6aS,11aS,11bR)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]peroxy]oxan-2-yl]oxy-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/66cd3e60-85d6-11ee-99d1-5d29c2e84d9b.jpg "2D Structure of (2S,4aR,4bS,6aS,11aS,11bR)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]peroxy]oxan-2-yl]oxy-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid")
| 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 | 99.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.76% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 95.90% | 89.05% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.74% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.67% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.66% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.97% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.85% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.78% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.15% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.95% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.30% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.24% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.86% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.68% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.21% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.43% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.32% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.45% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.08% | 91.24% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 83.68% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.24% | 97.50% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.96% | 86.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.84% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.98% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.15% | 91.19% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.23% | 92.32% |
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.
| Solanum aethiopicum |
| PubChem | 101244082 |
| LOTUS | LTS0199117 |
| wikiData | Q104968616 |