3-(16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl)propanoic acid
| Internal ID | 4210cdd8-e0b1-4abc-9df0-bae8ac342240 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins |
| IUPAC Name | 3-(16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl)propanoic acid |
| SMILES (Canonical) | CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5C(=O)OC)CCC(=O)O)C)C)C=C)C |
| SMILES (Isomeric) | CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5C(=O)OC)CCC(=O)O)C)C)C=C)C |
| InChI | InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41) |
| InChI Key | OINDWIFDMFYGDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H36N4O5 |
| Molecular Weight | 592.70 g/mol |
| Exact Mass | 592.26857026 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of 3-(16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b16a9fc0-8675-11ee-95f4-5d94c02da89f.jpg "2D Structure of 3-(16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl)propanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.19% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.36% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.32% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.50% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.17% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.69% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.88% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.68% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.38% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.48% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.04% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.72% | 96.90% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.89% | 97.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.62% | 97.53% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.05% | 96.95% |
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.
| Clerodendrum calamitosum |
| Viscum album |
| PubChem | 5901209 |
| LOTUS | LTS0079490 |
| wikiData | Q105192617 |