[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methoxyoxan-2-yl]oxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5R,6S,9S,13S,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | b6f489cc-a30b-48f2-a6ae-1f2fae877d3f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methoxyoxan-2-yl]oxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5R,6S,9S,13S,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C66H94O27/c1-31(2)19-18-24-65(16)57-43(81-34(5)69)27-64(15)42-20-21-47-62(12,13)48(23-25-63(47,14)41(42)22-26-66(57,64)61(76)93-65)91-58-54(85-38(9)73)51(84-37(8)72)46(30-80-58)89-59-56(87-40(11)75)53(50(83-36(7)71)45(88-59)29-79-33(4)68)92-60-55(86-39(10)74)52(77-17)49(82-35(6)70)44(90-60)28-78-32(3)67/h22,42-60H,1,18-21,23-30H2,2-17H3/t42-,43-,44-,45-,46-,47+,48+,49-,50-,51+,52+,53+,54-,55-,56-,57-,58+,59+,60+,63-,64+,65+,66-/m1/s1 |
| InChI Key | WUINEBWHWAXADZ-AGQSMPLVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C66H94O27 |
| Molecular Weight | 1319.40 g/mol |
| Exact Mass | 1318.59824772 g/mol |
| Topological Polar Surface Area (TPSA) | 328.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methoxyoxan-2-yl]oxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5R,6S,9S,13S,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/da0b4540-857e-11ee-be8b-dfa0c4462fc7.jpg "2D Structure of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methoxyoxan-2-yl]oxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4R,5R,6S,9S,13S,16S,18R)-4-acetyloxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxyoxan-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 | 98.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.45% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.28% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.81% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.20% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.18% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.70% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.17% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.97% | 95.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.47% | 95.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.95% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.83% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.08% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.82% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.75% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.07% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.69% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.56% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.12% | 97.09% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.05% | 80.96% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.81% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.66% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.29% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.28% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.21% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.19% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.16% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.11% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.38% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.31% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.11% | 94.80% |
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.
| Micromeles japonica |
| PubChem | 162877344 |
| LOTUS | LTS0080146 |
| wikiData | Q105313074 |