methyl (1S,12R,14S,15E,18S)-12-[(1R,15S,17S,18S)-17-acetyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
| Internal ID | bfbc9e54-f644-44c1-972c-64452b5f82ad |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,12R,14S,15E,18S)-12-[(1R,15S,17S,18S)-17-acetyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| SMILES (Canonical) | CC=C1CN(C2CC3=C(C(CC1C2(CO)C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7CC8CC6C7C(C8)C(=O)C)OC)NC9=CC=CC=C39)C |
| 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=CC5=C4NC6=C5CCN7C[C@H]8C[C@@H]6[C@H]7[C@H](C8)C(=O)C)OC)NC9=CC=CC=C39)C |
| InChI | InChI=1S/C42H50N4O5/c1-6-24-20-45(3)35-18-29-25-9-7-8-10-33(25)43-38(29)30(17-32(24)42(35,21-47)41(49)51-5)36-34(50-4)12-11-26-27-13-14-46-19-23-15-28(22(2)48)40(46)31(16-23)37(27)44-39(26)36/h6-12,23,28,30-32,35,40,43-44,47H,13-21H2,1-5H3/b24-6-/t23-,28-,30-,31+,32+,35+,40-,42+/m1/s1 |
| InChI Key | GQQKAXYTOUDWCI-YHWWSPKSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H50N4O5 |
| Molecular Weight | 690.90 g/mol |
| Exact Mass | 690.37812071 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of methyl (1S,12R,14S,15E,18S)-12-[(1R,15S,17S,18S)-17-acetyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1d51b060-87d7-11ee-8bb1-2bf7fb758343.jpg "2D Structure of methyl (1S,12R,14S,15E,18S)-12-[(1R,15S,17S,18S)-17-acetyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.57% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.27% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.09% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.99% | 95.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 93.25% | 85.83% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.67% | 83.82% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 91.54% | 97.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.20% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.25% | 98.59% |
| CHEMBL5028 | O14672 | ADAM10 | 87.93% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.93% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.63% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.24% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.18% | 97.25% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 85.58% | 90.95% |
| CHEMBL240 | Q12809 | HERG | 85.07% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.05% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.86% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.82% | 97.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.17% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.95% | 89.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.36% | 90.20% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.12% | 99.23% |
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 | 163082862 |
| LOTUS | LTS0225313 |
| wikiData | Q105015533 |