(E,6R)-6-methyl-8-[(1S,4Z,6E,8E,11R,13R,14R,15S,16E,19R,20R,21S,23R,24S,25S,26E,30E,33S,35S)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.111,15.119,23]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid
| Internal ID | df9c72f5-f9a3-4a87-b6a0-fa3cba337efb |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (E,6R)-6-methyl-8-[(1S,4Z,6E,8E,11R,13R,14R,15S,16E,19R,20R,21S,23R,24S,25S,26E,30E,33S,35S)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.111,15.119,23]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H66O12/c1-30(17-14-15-23-44(52)53)27-31(2)47-41-26-25-34(56-47)18-10-6-5-7-12-20-36(49)46(55)43-29-38(51)33(4)40(58-43)22-16-21-39-32(3)37(50)28-42(57-39)35(48)19-11-8-9-13-24-45(54)59-41/h6,8-13,16,19-21,24-27,30,32-34,36-43,46-47,49-51,55H,5,7,14-15,17-18,22-23,28-29H2,1-4H3,(H,52,53)/b9-8+,10-6+,19-11+,20-12+,21-16+,24-13-,31-27+/t30-,32-,33-,34+,36+,37-,38+,39+,40-,41+,42-,43-,46+,47+/m1/s1 |
| InChI Key | MWWCZZDDBKWDIT-FCIKKEPDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H66O12 |
| Molecular Weight | 823.00 g/mol |
| Exact Mass | 822.45542754 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of (E,6R)-6-methyl-8-[(1S,4Z,6E,8E,11R,13R,14R,15S,16E,19R,20R,21S,23R,24S,25S,26E,30E,33S,35S)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.111,15.119,23]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ee0174c0-868b-11ee-801b-e3d5ba2ec191.jpg "2D Structure of (E,6R)-6-methyl-8-[(1S,4Z,6E,8E,11R,13R,14R,15S,16E,19R,20R,21S,23R,24S,25S,26E,30E,33S,35S)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.111,15.119,23]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.54% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.67% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.18% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.70% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.48% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.96% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.57% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.57% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.52% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.24% | 91.19% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.03% | 91.71% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 83.94% | 98.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.54% | 96.37% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.03% | 89.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.65% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.34% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.01% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.61% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.48% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.38% | 85.14% |
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.
| There are no matching plants. |
| PubChem | 162934973 |
| LOTUS | LTS0092575 |
| wikiData | Q105173822 |