(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
| Internal ID | 61584226-e8c9-4f44-9ecf-2b4a0ed73a15 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione |
| SMILES (Canonical) | CC1CCCC(=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=COC(=N2)C)C)C |
| SMILES (Isomeric) | C[C@H]1CCCC(=CC[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=COC(=N2)C)/C)C |
| InChI | InChI=1S/C27H41NO6/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)34-22(12-11-16)18(3)13-21-15-33-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11?,18-13+/t17-,19+,22-,23-,25-/m0/s1 |
| InChI Key | QJBTYCVYJKZKMC-HBRHZCBVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H41NO6 |
| Molecular Weight | 475.60 g/mol |
| Exact Mass | 475.29338803 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/39753060-858e-11ee-a12b-45d4f3931736.jpg "2D Structure of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione")
| 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 | 95.22% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.83% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.22% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.05% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.60% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.93% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.71% | 96.39% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.63% | 86.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.16% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.14% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.36% | 90.71% |
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.
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| There are no matching plants. |
| PubChem | 139585532 |
| LOTUS | LTS0073782 |
| wikiData | Q77424646 |