NCGC00381062-01_C32H36N4O2_8a,16a-Bis(2-methyl-3-buten-2-yl)-5a,8,8a,13,13a,15a,16,16a-octahydroindolo[3''',2''':4'',5'']pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-7,15(5H,7aH)-dione
| Internal ID | 48128deb-1cb8-4925-9123-31d0ef04d3ca |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36N4O2/c1-7-29(3,4)31-17-23-25(37)36-24(26(38)35(23)27(31)33-21-15-11-9-13-19(21)31)18-32(30(5,6)8-2)20-14-10-12-16-22(20)34-28(32)36/h7-16,23-24,27-28,33-34H,1-2,17-18H2,3-6H3 |
| InChI Key | VKEAHNPKYMHYJJ-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C32H36N4O2 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.28382640 g/mol |
| Topological Polar Surface Area (TPSA) | 64.70 Ų |
| XlogP | 6.70 |
| Compound NP-002467 |
| HB3758 |
| AKOS040739955 |
| NCGC00381062-01 |
| 12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione |
![2D Structure of NCGC00381062-01_C32H36N4O2_8a,16a-Bis(2-methyl-3-buten-2-yl)-5a,8,8a,13,13a,15a,16,16a-octahydroindolo[3''',2''':4'',5'']pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-7,15(5H,7aH)-dione](https://plantaedb.com/storage/docs/compounds/2023/11/420be600-85d5-11ee-9ed6-496f9a5b5b89.jpg "2D Structure of NCGC00381062-01_C32H36N4O2_8a,16a-Bis(2-methyl-3-buten-2-yl)-5a,8,8a,13,13a,15a,16,16a-octahydroindolo[3''',2''':4'',5'']pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-7,15(5H,7aH)-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor |
178 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.23% | 92.97% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.18% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.70% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.60% | 93.40% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.81% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.27% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.73% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.24% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.88% | 97.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.21% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.82% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.12% | 93.03% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.32% | 94.62% |
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.
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| There are no matching plants. |
| PubChem | 163560 |
| LOTUS | LTS0163314 |
| wikiData | Q104199536 |