(14R,17R,31S)-N-(3-amino-3-oxoprop-1-en-2-yl)-14-[(1R)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-(methylsulfanylmethyl)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide
| Internal ID | 74fdaedd-f274-4392-b6f1-6399648f05c4 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (14R,17R,31S)-N-(3-amino-3-oxoprop-1-en-2-yl)-14-[(1R)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-(methylsulfanylmethyl)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H40N14O11S4/c1-16(32(44)59)46-35(62)22-8-7-21-31(51-22)23-10-67-40(53-23)18(3)48-33(60)17(2)47-37(64)26-14-71-42(55-26)19(4)49-36(63)25-13-70-29(50-25)9-45-34(61)24-11-68-41(54-24)28(12-69-6)52-39(66)30(20(5)58)57-38(65)27-15-72-43(21)56-27/h7-8,10-11,13-15,19-20,28,30,58H,1-3,9,12H2,4-6H3,(H2,44,59)(H,45,61)(H,46,62)(H,47,64)(H,48,60)(H,49,63)(H,52,66)(H,57,65)/t19-,20+,28-,30+/m0/s1 |
| InChI Key | OIADYYNTHJZNLB-GQTQNJDLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H40N14O11S4 |
| Molecular Weight | 1057.10 g/mol |
| Exact Mass | 1056.18838284 g/mol |
| Topological Polar Surface Area (TPSA) | 481.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (14R,17R,31S)-N-(3-amino-3-oxoprop-1-en-2-yl)-14-[(1R)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-(methylsulfanylmethyl)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/aef65930-8710-11ee-ac43-0d186fcbac71.jpg "2D Structure of (14R,17R,31S)-N-(3-amino-3-oxoprop-1-en-2-yl)-14-[(1R)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-(methylsulfanylmethyl)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 97.16% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.82% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.13% | 90.71% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 93.35% | 80.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.86% | 95.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.53% | 89.34% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 92.04% | 91.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.67% | 91.24% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.38% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.08% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.99% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.51% | 94.00% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 87.90% | 90.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.48% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.29% | 97.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.09% | 88.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.02% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.90% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.74% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.63% | 96.67% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 84.38% | 96.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.29% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.28% | 88.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.39% | 97.25% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.36% | 83.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.79% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.66% | 97.53% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 81.29% | 92.26% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.23% | 85.11% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 81.18% | 98.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.01% | 90.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.47% | 82.86% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.39% | 92.88% |
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 | 162851151 |
| LOTUS | LTS0127872 |
| wikiData | Q105192409 |