methyl (1S,15R,17S,18S)-17-acetyl-5-[(1S,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
| Internal ID | c2db8663-edc2-4013-aa3b-cc705ec0a023 |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,15R,17S,18S)-17-acetyl-5-[(1S,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| SMILES (Canonical) | CC=C1CN(C2CC3=C(C(CC1C2(CO)C(=O)OC)C4=C(C=CC5=C4NC6=C5CCN7CC8CC(C7C6(C8)C(=O)OC)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]([C@H]7[C@]6(C8)C(=O)OC)C(=O)C)OC)NC9=CC=CC=C39)C |
| InChI | InChI=1S/C44H52N4O7/c1-7-25-21-47(3)35-18-30-26-10-8-9-11-33(26)45-37(30)31(17-32(25)44(35,22-49)42(52)55-6)36-34(53-4)13-12-27-28-14-15-48-20-24-16-29(23(2)50)40(48)43(19-24,41(51)54-5)39(28)46-38(27)36/h7-13,24,29,31-32,35,40,45-46,49H,14-22H2,1-6H3/b25-7-/t24-,29-,31-,32+,35+,40+,43-,44+/m1/s1 |
| InChI Key | IPOIURWVTPXYSD-KBNVYSDTSA-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) | 137.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of methyl (1S,15R,17S,18S)-17-acetyl-5-[(1S,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/781d9660-8694-11ee-ba87-b5f1210a2c20.jpg "2D Structure of methyl (1S,15R,17S,18S)-17-acetyl-5-[(1S,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.64% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.16% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.98% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.36% | 83.82% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 92.71% | 85.83% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.41% | 98.75% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 88.91% | 90.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.58% | 90.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 86.94% | 97.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.91% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 86.86% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.30% | 99.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.19% | 92.98% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.90% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.78% | 98.59% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.08% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.58% | 88.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.25% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.29% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.22% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.91% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.37% | 94.08% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.03% | 95.00% |
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 | 11018099 |
| LOTUS | LTS0186490 |
| wikiData | Q105117367 |