4,25-Diethyl-4,25-demethyl-milbemycin beta3
| Internal ID | daf9ee93-ebb5-410a-b8b9-0804959e5f4d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | (1S,5'S,6'R,10E,12E,14R,16E,19R,21R)-6,6'-diethyl-7-hydroxy-5',10,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one |
| SMILES (Canonical) | CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C(C4=C(C=C(C(=C4)O)CC)C(=O)O3)C)C)C)C |
| SMILES (Isomeric) | CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C(/C4=C(C=C(C(=C4)O)CC)C(=O)O3)\C)C)\C)C |
| InChI | InChI=1S/C33H46O5/c1-7-25-17-29-28(19-30(25)34)23(5)11-9-10-21(3)16-22(4)12-13-26-18-27(36-32(29)35)20-33(37-26)15-14-24(6)31(8-2)38-33/h9-12,17,19,21,24,26-27,31,34H,7-8,13-16,18,20H2,1-6H3/b10-9+,22-12+,23-11+/t21-,24-,26+,27-,31+,33+/m0/s1 |
| InChI Key | QUCNXDNZNHAZDJ-NNNJWTRQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H46O5 |
| Molecular Weight | 522.70 g/mol |
| Exact Mass | 522.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
| 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 | 99.31% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 99.04% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.23% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.07% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.30% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.49% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.04% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.71% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.22% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.45% | 97.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.02% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.48% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.69% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.44% | 94.00% |
| CHEMBL3568 | P29475 | Nitric-oxide synthase, brain | 84.31% | 95.46% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.85% | 93.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.06% | 92.62% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.57% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.29% | 82.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.54% | 97.05% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.39% | 85.11% |
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 | 139591320 |
| LOTUS | LTS0076592 |
| wikiData | Q105228085 |