(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-en-2-yl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
| Internal ID | 460b20dc-38c9-436f-a42c-5a7192aa1386 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-en-2-yl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione |
| SMILES (Canonical) | CC(=CC1C2=C(C(C3(N1C(=O)C4CCCN4C3=O)O)O)C5=C(N2C(=C(C)C)C)C=C(C=C5)OC)C |
| SMILES (Isomeric) | CC(=C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2C(=C(C)C)C)C=C(C=C5)OC)C |
| InChI | InChI=1S/C27H33N3O5/c1-14(2)12-21-23-22(18-10-9-17(35-6)13-20(18)29(23)16(5)15(3)4)24(31)27(34)26(33)28-11-7-8-19(28)25(32)30(21)27/h9-10,12-13,19,21,24,31,34H,7-8,11H2,1-6H3/t19-,21-,24-,27+/m0/s1 |
| InChI Key | BOFFNKYESMKUPP-MWGWWEMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H33N3O5 |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.24202116 g/mol |
| Topological Polar Surface Area (TPSA) | 95.20 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-en-2-yl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2738d4a0-8771-11ee-9adb-536f7da46074.jpg "2D Structure of (1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-en-2-yl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione")
| 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 | 98.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.52% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 96.14% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.94% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.56% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.10% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.05% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.63% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.43% | 89.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.27% | 99.18% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.58% | 91.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.83% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.16% | 93.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.05% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.96% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.81% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.50% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.70% | 94.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.22% | 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.
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| There are no matching plants. |
| PubChem | 163031027 |
| LOTUS | LTS0083591 |
| wikiData | Q104939191 |