(3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-[(3R,4S)-4-[(2R,4R,5S,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
| Internal ID | d9f679b6-1b56-4465-addb-aea11ceb5c5b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-[(3R,4S)-4-[(2R,4R,5S,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H68O12/c1-12-13-14-17-33-28(6)36(53-37-22-32(44)40(47)31(9)52-37)23-43(49,55-33)30(8)39(46)29(7)41-34(50-10)18-15-16-24(2)19-26(4)38(45)27(5)20-25(3)21-35(51-11)42(48)54-41/h12-18,20-21,26-34,36-41,44-47,49H,19,22-23H2,1-11H3/b13-12+,17-14+,18-15-,24-16-,25-20-,35-21+/t26-,27+,28+,29?,30-,31+,32+,33+,34-,36+,37+,38-,39+,40+,41+,43+/m0/s1 |
| InChI Key | GBRLJEHLCUILHG-KIRYWGJYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H68O12 |
| Molecular Weight | 777.00 g/mol |
| Exact Mass | 776.47107760 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 6.10 |
| PC-766B |
| PC 766B |
| (3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-[(3R,4S)-4-[(2R,4R,5S,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
| Oxacyclohexadeca-3,5,11,13-tetraen-2-one, 16-((1S,2R,3S)-3-((2R,4R,5S,6R)-4-((2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy)tetrahydro-2-hydroxy-5-methyl-6-((1E,3E)-1,3-pentadienyl)-2H-pyran-2-yl)-2-hydroxy-1-methylbutyl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-, (3Z,5E,7R,8S,9S,11E,13E,15S,16R)- |
| 5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
![2D Structure of (3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-[(3R,4S)-4-[(2R,4R,5S,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ad585480-8620-11ee-b796-c1dd7cc9d320.jpg "2D Structure of (3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-[(3R,4S)-4-[(2R,4R,5S,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.77% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.72% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.33% | 97.25% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 92.30% | 97.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.13% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.24% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.82% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.40% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.96% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.48% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.38% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.84% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.21% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.78% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.72% | 96.77% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.26% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.88% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.81% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.58% | 91.07% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.01% | 94.80% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.62% | 83.57% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.29% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.04% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.80% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 80.69% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.64% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6449920 |
| LOTUS | LTS0064300 |
| wikiData | Q105106281 |