4-Desmethyldecaline
| Internal ID | f8bded90-bb41-4141-9449-b9b7880142e2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 6-hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-one |
| SMILES (Canonical) | COC1=C(C=C2C3CC(CC4N3CCCC4)OC(=O)CCC5=CC=C(C=C5)OC2=C1)O |
| SMILES (Isomeric) | COC1=C(C=C2C3CC(CC4N3CCCC4)OC(=O)CCC5=CC=C(C=C5)OC2=C1)O |
| InChI | InChI=1S/C25H29NO5/c1-29-24-15-23-20(14-22(24)27)21-13-19(12-17-4-2-3-11-26(17)21)31-25(28)10-7-16-5-8-18(30-23)9-6-16/h5-6,8-9,14-15,17,19,21,27H,2-4,7,10-13H2,1H3 |
| InChI Key | BNZQLMXVMRJEMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H29NO5 |
| Molecular Weight | 423.50 g/mol |
| Exact Mass | 423.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 4.00 |
| 54422-29-6 |
| 6-hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3,5,7,22,25-hexaen-19-one |
| 8-hydroxy-9-methoxy-1,3,4,16,17,20,21,21a-octahydro-2h,6h,18h-12,15-etheno-6,20-methanopyrido[2,1-l][1,9,13]benzodioxazacyclohexadecin-18-one |
| DTXSID10969558 |
| Decaline, O4'-demethyl-, (+-)- |
| AKOS040749969 |
| 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 | 97.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.35% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.31% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.90% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.63% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.06% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.76% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.54% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.15% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.06% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.73% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.14% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.95% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.79% | 93.04% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.61% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.51% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.23% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.22% | 89.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.41% | 93.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.31% | 92.62% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.55% | 94.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.31% | 89.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.57% | 82.67% |
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.
| Decodon verticillatus |
| PubChem | 191321 |
| LOTUS | LTS0190115 |
| wikiData | Q82952572 |