(1R,2R,4S,5R,7R,12R,15S,23R)-4-amino-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.01,15.02,7.04,15.05,12.08,23.017,22]tricosa-10,17(22),18,20-tetraen-3-one
| Internal ID | 2b4ba250-49b5-40c6-9b97-266689d5bbf0 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | (1R,2R,4S,5R,7R,12R,15S,23R)-4-amino-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.01,15.02,7.04,15.05,12.08,23.017,22]tricosa-10,17(22),18,20-tetraen-3-one |
| SMILES (Canonical) | COC1=CC=CC2=C1NC34C25C6C7N8C5C(CC3)(C=CC8)C(C4(C6=O)N)O7 |
| SMILES (Isomeric) | COC1=CC=CC2=C1N[C@]34[C@]25[C@@H]6[C@@H]7N8[C@H]5[C@@](CC3)(C=CC8)[C@H]([C@@]4(C6=O)N)O7 |
| InChI | InChI=1S/C21H21N3O3/c1-26-11-5-2-4-10-13(11)23-19-8-7-18-6-3-9-24-15-12(20(10,19)16(18)24)14(25)21(19,22)17(18)27-15/h2-6,12,15-17,23H,7-9,22H2,1H3/t12-,15+,16-,17+,18-,19-,20-,21+/m0/s1 |
| InChI Key | GVJFAVWZVDRBLK-UMMICYICSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H21N3O3 |
| Molecular Weight | 363.40 g/mol |
| Exact Mass | 363.15829154 g/mol |
| Topological Polar Surface Area (TPSA) | 76.80 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,5R,7R,12R,15S,23R)-4-amino-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.01,15.02,7.04,15.05,12.08,23.017,22]tricosa-10,17(22),18,20-tetraen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/95f842c0-85f9-11ee-bca3-67d3615bced4.jpg "2D Structure of (1R,2R,4S,5R,7R,12R,15S,23R)-4-amino-18-methoxy-6-oxa-8,16-diazaoctacyclo[10.10.1.01,15.02,7.04,15.05,12.08,23.017,22]tricosa-10,17(22),18,20-tetraen-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 | 99.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.04% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.52% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.32% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.64% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.79% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.84% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.25% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.34% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.12% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.01% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.79% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.28% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.27% | 99.23% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.10% | 94.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.70% | 85.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.07% | 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.
| Kopsia teoi |
| PubChem | 101712079 |
| LOTUS | LTS0081478 |
| wikiData | Q105021246 |