3-[[(1R,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-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 | 3bd87899-730d-4f77-b8e5-6a8e24286323 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 3-[[(1R,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C62H105N3O21/c1-35(18-14-12-10-11-13-17-25-65-61(63)64-9)26-39(5)58-38(4)19-15-16-20-46(67)40(6)50(71)28-43(66)27-44(83-56(78)32-54(74)75)29-45-30-53(84-57(79)33-55(76)77)59(80)62(82,86-45)34-52(73)37(3)22-23-47(68)41(7)51(72)31-49(70)36(2)21-24-48(69)42(8)60(81)85-58/h10-11,15-16,19-21,24,35-53,58-59,66-73,80,82H,12-14,17-18,22-23,25-34H2,1-9H3,(H,74,75)(H,76,77)(H3,63,64,65)/b11-10+,19-15+,20-16+,24-21+/t35-,36+,37+,38+,39-,40+,41-,42-,43-,44+,45+,46+,47-,48+,49-,50-,51+,52-,53-,58-,59-,62-/m0/s1 |
| InChI Key | XZXMNJUMFYDZBE-XNNYTTBWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C62H105N3O21 |
| Molecular Weight | 1228.50 g/mol |
| Exact Mass | 1227.72405737 g/mol |
| Topological Polar Surface Area (TPSA) | 415.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of 3-[[(1R,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-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/2023/11/2f2520a0-83ad-11ee-a6b0-dbe270c094c4.jpg "2D Structure of 3-[[(1R,3R,5R,7S,8S,9R,10E,12E,14R,15R,18S,19R,20E,22R,23S,25R,26S,27S,30R,31S,33S,34S,35S)-35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-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 | 99.88% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 99.24% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.53% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.02% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.07% | 94.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.04% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.78% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.26% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.61% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.04% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.26% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.15% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.64% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.52% | 94.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 89.43% | 97.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.99% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.86% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.56% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.21% | 99.17% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 88.01% | 94.97% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.07% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.29% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.95% | 95.71% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.72% | 96.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.80% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.21% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.81% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.62% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.33% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.20% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.10% | 89.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.31% | 92.32% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.90% | 90.71% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.83% | 100.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.69% | 97.53% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.50% | 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 | 162915014 |
| LOTUS | LTS0100455 |
| wikiData | Q105345243 |