methyl (1S,15R,17S,18S)-7-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
| Internal ID | 99f4ea6f-fe5a-4618-8ac6-c52e2370515b |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,15R,17S,18S)-7-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| SMILES (Canonical) | CC=C1CNC2CC3=C(C(CC1C2(CO)C(=O)OC)C4=C(C=C5C(=C4)C6=C(N5)C7(CC8CC(C7N(C8)CC6)C(C)O)C(=O)OC)OC)NC9=CC=CC=C39 |
| SMILES (Isomeric) | C/C=C\1/CN[C@H]2CC3=C([C@@H](C[C@H]1[C@]2(CO)C(=O)OC)C4=C(C=C5C(=C4)C6=C(N5)[C@@]7(C[C@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@H](C)O)C(=O)OC)OC)NC9=CC=CC=C39 |
| InChI | InChI=1S/C43H52N4O7/c1-6-24-19-44-36-16-31-25-9-7-8-10-33(25)45-37(31)30(15-32(24)43(36,21-48)41(51)54-5)29-14-28-26-11-12-47-20-23-13-27(22(2)49)39(47)42(18-23,40(50)53-4)38(26)46-34(28)17-35(29)52-3/h6-10,14,17,22-23,27,30,32,36,39,44-46,48-49H,11-13,15-16,18-21H2,1-5H3/b24-6-/t22-,23+,27+,30-,32+,36-,39-,42+,43-/m0/s1 |
| InChI Key | KWWCLFBZFROVOB-IBRMYFOKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H52N4O7 |
| Molecular Weight | 736.90 g/mol |
| Exact Mass | 736.38360001 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of methyl (1S,15R,17S,18S)-7-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/80973110-84e7-11ee-8a2f-d955ccd3a0bb.jpg "2D Structure of methyl (1S,15R,17S,18S)-7-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate")
| 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 | 99.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.72% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.17% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.16% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.16% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.12% | 92.98% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.02% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.20% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.89% | 99.17% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 90.50% | 97.56% |
| CHEMBL5028 | O14672 | ADAM10 | 90.30% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.91% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.81% | 91.19% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 88.36% | 98.44% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.99% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.99% | 90.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 87.75% | 90.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.24% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.25% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.05% | 95.69% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.28% | 89.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.09% | 95.83% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.67% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.42% | 96.47% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.83% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.34% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.21% | 89.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.31% | 93.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.27% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.20% | 97.14% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.17% | 93.81% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.91% | 89.44% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.71% | 93.99% |
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 corymbosa |
| PubChem | 163104808 |
| LOTUS | LTS0080549 |
| wikiData | Q105147178 |