3-[[(12E,14E,22E)-17-[(E)-10-(Diaminomethylideneamino)-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy]-3-oxopropanoic acid
| Internal ID | efdc7586-67fc-42cf-a183-b53a7c6eb29e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 3-[[(12E,14E,22E)-17-[(E)-10-(diaminomethylideneamino)-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC1CCC(C(C(CC(C(C(CC=C(C(C(C(=O)OC(C(C=CC=CC(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)O)C)C(C)CC(=CCCCCCN=C(N)N)C)C)O)C)O)C)O)O)C)O |
| SMILES (Isomeric) | CC1CCC(C(C(CC(C(C(C/C=C(/C(C(C(=O)OC(C(/C=C/C=C/C(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)O)C)O)C)C(C)C/C(=C/CCCCCN=C(N)N)/C)C)O)\C)O)C)O)O)C)O |
| InChI | InChI=1S/C61H107N3O20/c1-33(16-12-10-11-15-23-64-60(62)63)24-37(5)57-36(4)17-13-14-18-46(67)38(6)49(70)27-43(66)25-42(65)26-44(82-55(77)31-54(75)76)28-45-29-52(73)58(79)61(81,84-45)32-53(74)34(2)19-21-47(68)39(7)50(71)30-51(72)40(8)48(69)22-20-35(3)56(78)41(9)59(80)83-57/h13-14,16-18,20,34,36-53,56-58,65-74,78-79,81H,10-12,15,19,21-32H2,1-9H3,(H,75,76)(H4,62,63,64)/b17-13+,18-14+,33-16+,35-20+ |
| InChI Key | PQURQOOZPVJPIM-NNTIDCKUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H107N3O20 |
| Molecular Weight | 1202.50 g/mol |
| Exact Mass | 1201.74479281 g/mol |
| Topological Polar Surface Area (TPSA) | 427.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of 3-[[(12E,14E,22E)-17-[(E)-10-(Diaminomethylideneamino)-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/febfd180-8692-11ee-95c4-a111527b8ed6.jpg "2D Structure of 3-[[(12E,14E,22E)-17-[(E)-10-(Diaminomethylideneamino)-4-methyldec-4-en-2-yl]-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-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 | 99.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.76% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.29% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.90% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.18% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.86% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.16% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.67% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.15% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.13% | 98.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.08% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.19% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.51% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.21% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.80% | 96.77% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.70% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.51% | 93.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.00% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.23% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.77% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.38% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.04% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.78% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.42% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.82% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.53% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 10843967 |
| LOTUS | LTS0074665 |
| wikiData | Q105213470 |