methyl (3S,4S,10Z,11S,13S)-10-ethylidene-13-[(1S,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-7-yl]-6-oxa-8,15-diazapentacyclo[12.7.0.03,8.04,11.016,21]henicosa-1(14),16,18,20-tetraene-4-carboxylate
| Internal ID | c85a5f2c-4098-4d48-b136-4ceee70fe26f |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (3S,4S,10Z,11S,13S)-10-ethylidene-13-[(1S,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-7-yl]-6-oxa-8,15-diazapentacyclo[12.7.0.03,8.04,11.016,21]henicosa-1(14),16,18,20-tetraene-4-carboxylate |
| SMILES (Canonical) | CC=C1CN2COCC3(C1CC(C4=C(CC32)C5=CC=CC=C5N4)C6=C(C=C7C(=C6)C8=C(N7)C9(CC1CC(C9N(C1)CC8)C(C)O)C(=O)OC)OC)C(=O)OC |
| SMILES (Isomeric) | C/C=C/1\CN2COC[C@@]3([C@H]1C[C@H](C4=C(C[C@@H]32)C5=CC=CC=C5N4)C6=C(C=C7C(=C6)C8=C(N7)[C@@]9(C[C@H]1C[C@@H]([C@@H]9N(C1)CC8)[C@H](C)O)C(=O)OC)OC)C(=O)OC |
| InChI | InChI=1S/C44H52N4O7/c1-6-25-20-48-22-55-21-44(42(51)54-5)33(25)15-31(38-32(16-37(44)48)26-9-7-8-10-34(26)45-38)30-14-29-27-11-12-47-19-24-13-28(23(2)49)40(47)43(18-24,41(50)53-4)39(27)46-35(29)17-36(30)52-3/h6-10,14,17,23-24,28,31,33,37,40,45-46,49H,11-13,15-16,18-22H2,1-5H3/b25-6+/t23-,24+,28+,31-,33-,37-,40-,43+,44-/m0/s1 |
| InChI Key | FFKZBOOGMPRTRE-PWPBWCQHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H52N4O7 |
| Molecular Weight | 748.90 g/mol |
| Exact Mass | 748.38360001 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of methyl (3S,4S,10Z,11S,13S)-10-ethylidene-13-[(1S,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-7-yl]-6-oxa-8,15-diazapentacyclo[12.7.0.03,8.04,11.016,21]henicosa-1(14),16,18,20-tetraene-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ae3dac60-85b3-11ee-a081-1f2bad1f18ee.jpg "2D Structure of methyl (3S,4S,10Z,11S,13S)-10-ethylidene-13-[(1S,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-7-yl]-6-oxa-8,15-diazapentacyclo[12.7.0.03,8.04,11.016,21]henicosa-1(14),16,18,20-tetraene-4-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 | 99.79% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.56% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.50% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.16% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.49% | 92.98% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 95.42% | 98.44% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.31% | 98.75% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 94.11% | 95.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.35% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.26% | 94.08% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.06% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.47% | 95.89% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 89.97% | 97.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.74% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.71% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.21% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.76% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.08% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.94% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.74% | 91.19% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.46% | 100.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 86.29% | 93.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.16% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.95% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.94% | 89.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.04% | 91.65% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 83.93% | 90.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.75% | 99.23% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.19% | 81.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.02% | 85.31% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.72% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.91% | 96.47% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.28% | 85.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.14% | 97.25% |
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 | 101229253 |
| LOTUS | LTS0262604 |
| wikiData | Q104994523 |