(1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-[(2S)-butan-2-yl]-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione
| Internal ID | 3a809bd2-fb5d-4775-8ec4-458b56b51e03 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-[(2S)-butan-2-yl]-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H46O7/c1-8-19(2)32-24(7)30(36)18-34(41-32)17-26-15-25(40-34)13-12-22(5)31(37)21(4)11-9-10-20(3)27-16-29(35)23(6)14-28(27)33(38)39-26/h9-12,14,16,19,21,24-26,31-32,35,37H,8,13,15,17-18H2,1-7H3/b11-9-,20-10-,22-12-/t19-,21-,24-,25+,26-,31-,32+,34-/m0/s1 |
| InChI Key | KHPJFZONTNKGTH-OXLHMNQBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H46O7 |
| Molecular Weight | 566.70 g/mol |
| Exact Mass | 566.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-[(2S)-butan-2-yl]-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/125c1310-8605-11ee-b6ec-65a5e1f8575a.jpg "2D Structure of (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-[(2S)-butan-2-yl]-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.76% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.41% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.16% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.77% | 96.77% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.92% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.91% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.15% | 96.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.08% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.00% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.28% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.24% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.11% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.22% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.57% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.42% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.52% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.02% | 91.07% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.81% | 99.15% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.65% | 95.52% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.99% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.86% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.16% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.15% | 96.38% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.89% | 90.24% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.70% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.66% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.62% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.27% | 94.80% |
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 | 139587763 |
| LOTUS | LTS0133921 |
| wikiData | Q105141274 |