Methyl 5-methoxy-12-[1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
Internal ID | ac31583c-3aa6-4dc0-b597-2554e24b77eb |
Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
IUPAC Name | methyl 5-methoxy-12-[1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate |
SMILES (Canonical) | CC(C12CCCN3C1C4(CC3)C5=C(C=C(C=C5)OC)NC4=C(C2)C(=O)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC |
SMILES (Isomeric) | CC(C12CCCN3C1C4(CC3)C5=C(C=C(C=C5)OC)NC4=C(C2)C(=O)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC |
InChI | InChI=1S/C34H40N2O8/c1-20(44-28(37)11-8-21-16-26(40-3)29(42-5)27(17-21)41-4)33-12-7-14-36-15-13-34(32(33)36)24-10-9-22(39-2)18-25(24)35-30(34)23(19-33)31(38)43-6/h8-11,16-18,20,32,35H,7,12-15,19H2,1-6H3 |
InChI Key | AQWHXZBHKZKUNV-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H40N2O8 |
Molecular Weight | 604.70 g/mol |
Exact Mass | 604.27846624 g/mol |
Topological Polar Surface Area (TPSA) | 105.00 Ų |
XlogP | 4.90 |
There are no found synonyms. |
![2D Structure of Methyl 5-methoxy-12-[1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate 2D Structure of Methyl 5-methoxy-12-[1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b53061f0-8695-11ee-9f5b-5b09827b937b.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 95.14% | 91.03% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.89% | 95.56% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.83% | 85.14% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.67% | 96.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 93.59% | 90.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.71% | 91.07% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.58% | 90.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.50% | 86.33% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.75% | 92.98% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.29% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 89.10% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.21% | 97.09% |
CHEMBL2535 | P11166 | Glucose transporter | 87.90% | 98.75% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.90% | 89.62% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.24% | 97.14% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.92% | 93.03% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.86% | 95.89% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.43% | 99.15% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.32% | 92.62% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.67% | 91.19% |
CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.07% | 92.86% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.66% | 93.99% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.01% | 93.56% |
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.
Alstonia mairei |
PubChem | 75298286 |
LOTUS | LTS0066138 |
wikiData | Q104917134 |