12-[1-(3,4-Dihydroxycyclohexyl)propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-16,20-diene-2,3,10,22-tetrone
| Internal ID | ea9d7f19-a188-4fb4-85de-dbb3368f9c18 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | 12-[1-(3,4-dihydroxycyclohexyl)propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-16,20-diene-2,3,10,22-tetrone |
| SMILES (Canonical) | CC1CCC2C(C(=O)C=CCCC=CC(CCC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)O)O)CO)C |
| SMILES (Isomeric) | CC1CCC2C(C(=O)C=CCCC=CC(CCC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)O)O)CO)C |
| InChI | InChI=1S/C37H57NO10/c1-23(20-27-14-16-30(41)31(42)21-27)32-18-15-26(22-39)10-6-4-5-7-12-29(40)25(3)33-17-13-24(2)37(46,48-33)34(43)35(44)38-19-9-8-11-28(38)36(45)47-32/h6-7,10,12,23-28,30-33,39,41-42,46H,4-5,8-9,11,13-22H2,1-3H3 |
| InChI Key | XFSKSHSLHKELSA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H57NO10 |
| Molecular Weight | 675.80 g/mol |
| Exact Mass | 675.39824702 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of 12-[1-(3,4-Dihydroxycyclohexyl)propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-16,20-diene-2,3,10,22-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/eabc5700-8643-11ee-889a-afad096510e5.jpg "2D Structure of 12-[1-(3,4-Dihydroxycyclohexyl)propan-2-yl]-1-hydroxy-15-(hydroxymethyl)-23,27-dimethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-16,20-diene-2,3,10,22-tetrone")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 97.36% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.57% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.52% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.91% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.21% | 85.14% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.89% | 98.10% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.38% | 93.04% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.15% | 96.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.80% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.88% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.63% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.10% | 96.90% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.63% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.63% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.61% | 97.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.64% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.26% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.12% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.28% | 95.93% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.54% | 98.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.24% | 96.61% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.24% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.12% | 94.00% |
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.
| Arabidopsis thaliana |
| Cornus florida |
| Helinus integrifolius |
| Marsdenia tomentosa |
| Pycnandra acuminata |
| Rhynchosia beddomei |
| PubChem | 85084041 |
| LOTUS | LTS0097761 |
| wikiData | Q3023527 |