methyl (1S,15R,17S,18S)-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-hydroxy-17-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
Internal ID | 5069c557-1d75-4ec2-a1fc-50655ffce73d |
Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
IUPAC Name | methyl (1S,15R,17S,18S)-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-hydroxy-17-[(1S)-1-hydroxyethyl]-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(C)O)O)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@H](C)O)O)NC9=CC=CC=C39)C |
InChI | InChI=1S/C43H52N4O7/c1-6-24-20-46(3)34-17-29-25-9-7-8-10-32(25)44-36(29)30(16-31(24)43(34,21-48)41(52)54-5)35-33(50)12-11-26-27-13-14-47-19-23-15-28(22(2)49)39(47)42(18-23,40(51)53-4)38(27)45-37(26)35/h6-12,22-23,28,30-31,34,39,44-45,48-50H,13-21H2,1-5H3/b24-6-/t22-,23+,28+,30+,31-,34-,39-,42+,43-/m0/s1 |
InChI Key | HXMSBCHAUYUNRG-PWCIIMGZSA-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) | 151.00 Ų |
XlogP | 3.70 |
There are no found synonyms. |
![2D Structure of methyl (1S,15R,17S,18S)-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-hydroxy-17-[(1S)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate 2D Structure of methyl (1S,15R,17S,18S)-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-hydroxy-17-[(1S)-1-hydroxyethyl]-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/2023/11/667962c0-8219-11ee-81aa-cb88d8e9075f.jpg)
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% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.26% | 83.82% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.02% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 98.96% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.70% | 95.56% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.31% | 95.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 92.39% | 90.00% |
CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 91.59% | 97.56% |
CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.01% | 88.56% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.01% | 94.08% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.69% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.58% | 89.00% |
CHEMBL2535 | P11166 | Glucose transporter | 87.95% | 98.75% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 87.85% | 98.59% |
CHEMBL5028 | O14672 | ADAM10 | 87.79% | 97.50% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.99% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.66% | 97.25% |
CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 85.26% | 90.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.08% | 99.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.98% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.59% | 95.89% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.29% | 99.23% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.22% | 93.03% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.61% | 90.08% |
CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.40% | 91.79% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.08% | 93.56% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.99% | 92.86% |
CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.20% | 85.83% |
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 | 11050894 |
LOTUS | LTS0144388 |
wikiData | Q105035078 |