(2R,4bR,6aS,12bS,12cS,14aS)-4b-deoxy-beta-aflatrem
| Internal ID | 82fd7a09-686f-44ff-9d2e-61e41616c2d9 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,4S,5S,16S,19R,23R)-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one |
| SMILES (Canonical) | CC1(C2C(=O)C=C3C4CCC5CC6=C(C5(C4(CCC3(O2)O1)C)C)NC7=C6C=C(C=C7)C(C)(C)C=C)C |
| SMILES (Isomeric) | C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@H]1CC[C@@H]5[C@@]2(C6=C(C5)C7=C(N6)C=CC(=C7)C(C)(C)C=C)C |
| InChI | InChI=1S/C32H39NO3/c1-8-28(2,3)18-10-12-24-20(15-18)21-16-19-9-11-22-23-17-25(34)27-29(4,5)36-32(23,35-27)14-13-30(22,6)31(19,7)26(21)33-24/h8,10,12,15,17,19,22,27,33H,1,9,11,13-14,16H2,2-7H3/t19-,22-,27-,30-,31+,32-/m0/s1 |
| InChI Key | GKYRSDPAEHYGMZ-HVRDIXFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H39NO3 |
| Molecular Weight | 485.70 g/mol |
| Exact Mass | 485.29299411 g/mol |
| Topological Polar Surface Area (TPSA) | 51.30 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
| 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 | 99.10% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.51% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.36% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.82% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.44% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.36% | 93.99% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 95.22% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.38% | 92.94% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.31% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.10% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.92% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.90% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.66% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.24% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.26% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 86.83% | 96.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.69% | 93.04% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.37% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.56% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.09% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.79% | 94.78% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.53% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.52% | 97.25% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.09% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.99% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.44% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.31% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.09% | 97.14% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.77% | 98.00% |
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.
| Chrysobalanus icaco |
| PubChem | 139585245 |
| LOTUS | LTS0275056 |
| wikiData | Q105151077 |