methyl (1S,3S,16E,21R,22S,23S,24R,26Z)-26-ethylidene-22,23,24-trihydroxy-13,17-dimethyl-9,18-dioxo-2,4,10,19,25-pentaoxatricyclo[19.3.1.13,7]hexacosa-5,16-diene-6-carboxylate
| Internal ID | 63ea74b5-da03-4966-91a4-427311283d2c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | methyl (1S,3S,16E,21R,22S,23S,24R,26Z)-26-ethylidene-22,23,24-trihydroxy-13,17-dimethyl-9,18-dioxo-2,4,10,19,25-pentaoxatricyclo[19.3.1.13,7]hexacosa-5,16-diene-6-carboxylate |
| SMILES (Canonical) | CC=C1C2CC(=O)OCCC(CCC=C(C(=O)OCC3C(C(C(C(O3)OC1OC=C2C(=O)OC)O)O)O)C)C |
| SMILES (Isomeric) | C/C=C/1\[C@H]2OC=C(C1CC(=O)OCCC(CC/C=C(/C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O2)O)O)O)\C)C)C(=O)OC |
| InChI | InChI=1S/C27H38O12/c1-5-16-17-11-20(28)35-10-9-14(2)7-6-8-15(3)24(32)36-13-19-21(29)22(30)23(31)27(38-19)39-26(16)37-12-18(17)25(33)34-4/h5,8,12,14,17,19,21-23,26-27,29-31H,6-7,9-11,13H2,1-4H3/b15-8+,16-5-/t14?,17?,19-,21-,22+,23-,26+,27+/m1/s1 |
| InChI Key | DDCMYHVJRJUSRK-FNUBTHORSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O12 |
| Molecular Weight | 554.60 g/mol |
| Exact Mass | 554.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,3S,16E,21R,22S,23S,24R,26Z)-26-ethylidene-22,23,24-trihydroxy-13,17-dimethyl-9,18-dioxo-2,4,10,19,25-pentaoxatricyclo[19.3.1.13,7]hexacosa-5,16-diene-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1929c720-85ae-11ee-b2e1-d3e328e870af.jpg "2D Structure of methyl (1S,3S,16E,21R,22S,23S,24R,26Z)-26-ethylidene-22,23,24-trihydroxy-13,17-dimethyl-9,18-dioxo-2,4,10,19,25-pentaoxatricyclo[19.3.1.13,7]hexacosa-5,16-diene-6-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.59% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.72% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.75% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.93% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.03% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.58% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.99% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.04% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.58% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.66% | 97.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.60% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.15% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.08% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.45% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.91% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.78% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.46% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.35% | 96.39% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.55% | 100.00% |
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.
| Jasminum polyanthum |
| PubChem | 100917669 |
| LOTUS | LTS0080548 |
| wikiData | Q104976210 |