3-[[35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-14,18,22,26,30-pentamethyl-15-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
| Internal ID | 458c7577-2b7b-40a1-896a-31b211c937c1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 3-[[35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-14,18,22,26,30-pentamethyl-15-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC1CCC(C(C(CC(C(C=CC(C(C(=O)OC(C(C=CC=CC(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)OC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O)C)C(C)CC(C)CCCC=CCCCNC(=NC)N)C)O)C)O)O)C)O |
| SMILES (Isomeric) | CC1CCC(C(C(CC(C(C=CC(C(C(=O)OC(C(C=CC=CC(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)OC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O)C)C(C)CC(C)CCCC=CCCCNC(=NC)N)C)O)C)O)O)C)O |
| InChI | InChI=1S/C61H103N3O21/c1-35(17-13-11-9-10-12-16-24-64-60(62)63-8)25-39(5)57-38(4)18-14-15-19-42(65)26-43(66)27-44(67)28-45(82-55(77)32-53(73)74)29-46-30-52(83-56(78)33-54(75)76)58(79)61(81,85-46)34-51(72)37(3)21-22-47(68)40(6)50(71)31-49(70)36(2)20-23-48(69)41(7)59(80)84-57/h9-10,14-15,18-20,23,35-52,57-58,65-72,79,81H,11-13,16-17,21-22,24-34H2,1-8H3,(H,73,74)(H,75,76)(H3,62,63,64) |
| InChI Key | YUIKWBAVBDCXTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H103N3O21 |
| Molecular Weight | 1214.50 g/mol |
| Exact Mass | 1213.70840730 g/mol |
| Topological Polar Surface Area (TPSA) | 415.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 3-[[35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-14,18,22,26,30-pentamethyl-15-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8366e950-85a0-11ee-b1b5-fd01835f9320.jpg "2D Structure of 3-[[35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-14,18,22,26,30-pentamethyl-15-[4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.92% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.95% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.28% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.87% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.45% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.94% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.85% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.49% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.61% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.39% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.50% | 96.47% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 89.81% | 97.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.81% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.64% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.22% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.97% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.67% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.54% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.21% | 99.17% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.32% | 94.97% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.07% | 100.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 86.99% | 96.76% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.47% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.40% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.15% | 95.71% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.31% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.11% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.81% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.33% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.27% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.02% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.31% | 92.32% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.99% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.69% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.80% | 91.07% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.67% | 96.25% |
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.
| There are no matching plants. |
| PubChem | 162933531 |
| LOTUS | LTS0221677 |
| wikiData | Q104202092 |