(1R,2R,4S,5R,7R,11S,12S,15S,23R)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.01,15.02,7.04,15.05,12.08,23.017,22]tricosa-17(22),18,20-trien-3-one
| Internal ID | 1bf59d0d-cab8-4016-81fd-8f479bf61a20 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | (1R,2R,4S,5R,7R,11S,12S,15S,23R)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.01,15.02,7.04,15.05,12.08,23.017,22]tricosa-17(22),18,20-trien-3-one |
| SMILES (Canonical) | COC1=CC=CC2=C1NC34C25C6C7N8C5C(CC3)(C(CC8)O)C(C4(C6=O)O)O7 |
| SMILES (Isomeric) | COC1=CC=CC2=C1N[C@]34[C@]25[C@@H]6[C@@H]7N8[C@H]5[C@@](CC3)([C@H](CC8)O)[C@H]([C@@]4(C6=O)O)O7 |
| InChI | InChI=1S/C21H22N2O5/c1-27-10-4-2-3-9-13(10)22-19-7-6-18-11(24)5-8-23-15-12(20(9,19)16(18)23)14(25)21(19,26)17(18)28-15/h2-4,11-12,15-17,22,24,26H,5-8H2,1H3/t11-,12-,15+,16-,17+,18+,19-,20-,21+/m0/s1 |
| InChI Key | ILDUBPPRVJNUPW-ONIRDKITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22N2O5 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.15287181 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,5R,7R,11S,12S,15S,23R)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.01,15.02,7.04,15.05,12.08,23.017,22]tricosa-17(22),18,20-trien-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/c4bab290-87f5-11ee-9855-fff3ef7bad73.jpg "2D Structure of (1R,2R,4S,5R,7R,11S,12S,15S,23R)-4,11-dihydroxy-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.01,15.02,7.04,15.05,12.08,23.017,22]tricosa-17(22),18,20-trien-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.59% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.16% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.63% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.18% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.99% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.73% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.00% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.59% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.07% | 90.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.79% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.53% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.42% | 93.04% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.20% | 82.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.55% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.34% | 89.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.27% | 94.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.00% | 90.24% |
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.
| Kopsia teoi |
| PubChem | 101712078 |
| LOTUS | LTS0099950 |
| wikiData | Q105115106 |