21'-Oxovobtusine
| Internal ID | 29ec6389-e6fb-4255-918f-73fd4c8d18c5 |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | methyl 24'-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate |
| SMILES (Canonical) | COC1=CC=CC2=C1N3CC4(CC5C3(C26CCN7C6C8(C5)CC(=O)OC8CC7)O)CN9CCC12C9C3(C4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC |
| SMILES (Isomeric) | COC1=CC=CC2=C1N3CC4(CC5C3(C26CCN7C6C8(C5)CC(=O)OC8CC7)O)CN9CCC12C9C3(C4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC |
| InChI | InChI=1S/C43H48N4O7/c1-51-29-9-5-7-27-32(29)47-23-38(18-24-19-40-21-31(48)54-30(40)10-14-45-16-12-42(27,36(40)45)43(24,47)50)22-46-15-11-41-26-6-3-4-8-28(26)44-33(41)25(34(49)52-2)20-39(35(41)46)13-17-53-37(38)39/h3-9,24,30,35-37,44,50H,10-23H2,1-2H3 |
| InChI Key | RWRDIJCXMDTYOZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H48N4O7 |
| Molecular Weight | 732.90 g/mol |
| Exact Mass | 732.35229988 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.60 |
| 21'-oxovobtusine |
| NSC180538 |
| DTXSID80306830 |
| NSC-180538 |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.47% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.95% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.98% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.08% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.31% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.58% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.76% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.89% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 87.29% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.20% | 90.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.31% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.12% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.82% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.16% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.85% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.01% | 97.28% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.86% | 96.39% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.83% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.69% | 92.62% |
| CHEMBL204 | P00734 | Thrombin | 80.25% | 96.01% |
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.
| Tabernaemontana sphaerocarpa |
| PubChem | 301817 |
| LOTUS | LTS0064179 |
| wikiData | Q82054121 |