(11S,13S,16S)-22-hydroxy-16-(2-hydroxypropan-2-yl)-4,8,13-trimethyl-12,17-dioxatetracyclo[17.3.1.03,7.011,13]tricosa-1(22),3,8,19(23),20-pentaen-18-one
| Internal ID | 97c1ecfb-d673-4092-9902-d3c7c92e79c6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (11S,13S,16S)-22-hydroxy-16-(2-hydroxypropan-2-yl)-4,8,13-trimethyl-12,17-dioxatetracyclo[17.3.1.03,7.011,13]tricosa-1(22),3,8,19(23),20-pentaen-18-one |
| SMILES (Canonical) | CC1=C2CC3=C(C=CC(=C3)C(=O)OC(CCC4(C(O4)CC=C(C2CC1)C)C)C(C)(C)O)O |
| SMILES (Isomeric) | CC1=C2CC3=C(C=CC(=C3)C(=O)O[C@@H](CC[C@]4([C@@H](O4)CC=C(C2CC1)C)C)C(C)(C)O)O |
| InChI | InChI=1S/C27H36O5/c1-16-7-11-24-27(5,32-24)13-12-23(26(3,4)30)31-25(29)18-8-10-22(28)19(14-18)15-21-17(2)6-9-20(16)21/h7-8,10,14,20,23-24,28,30H,6,9,11-13,15H2,1-5H3/t20?,23-,24-,27-/m0/s1 |
| InChI Key | XHVNCHKVWKNRKD-QLNJDXGHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O5 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (11S,13S,16S)-22-hydroxy-16-(2-hydroxypropan-2-yl)-4,8,13-trimethyl-12,17-dioxatetracyclo[17.3.1.03,7.011,13]tricosa-1(22),3,8,19(23),20-pentaen-18-one](https://plantaedb.com/storage/docs/compounds/2023/11/e4273660-86f8-11ee-a862-5bb6be35da57.jpg "2D Structure of (11S,13S,16S)-22-hydroxy-16-(2-hydroxypropan-2-yl)-4,8,13-trimethyl-12,17-dioxatetracyclo[17.3.1.03,7.011,13]tricosa-1(22),3,8,19(23),20-pentaen-18-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.75% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.11% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.48% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.69% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.52% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.53% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.08% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.72% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.59% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.30% | 89.00% |
| CHEMBL240 | Q12809 | HERG | 90.08% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.03% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.89% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.13% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.86% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.54% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.10% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.86% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.17% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.13% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.85% | 92.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.81% | 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.
| There are no matching plants. |
| PubChem | 123439245 |
| LOTUS | LTS0130064 |
| wikiData | Q105328312 |