N-(3-amino-3-oxoprop-1-en-2-yl)-9,12,19,23-tetramethyl-14,21,28,31-tetraoxo-29-propan-2-yl-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide
| Internal ID | 80ecf1ff-f1a3-4580-9ae1-e3679520ac4e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | N-(3-amino-3-oxoprop-1-en-2-yl)-9,12,19,23-tetramethyl-14,21,28,31-tetraoxo-29-propan-2-yl-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide |
| SMILES (Canonical) | CC1C2=NC(=C(O2)C)C3=C(C=CC(=N3)C(=O)NC(=C)C(=O)N)C4=NC(=CS4)C(=O)NC(C(=O)NCC5=NC(=C(O5)C)C(=O)NC(C6=NC(=CS6)C(=O)N1)C)C(C)C |
| SMILES (Isomeric) | CC1C2=NC(=C(O2)C)C3=C(C=CC(=N3)C(=O)NC(=C)C(=O)N)C4=NC(=CS4)C(=O)NC(C(=O)NCC5=NC(=C(O5)C)C(=O)NC(C6=NC(=CS6)C(=O)N1)C)C(C)C |
| InChI | InChI=1S/C36H37N11O8S2/c1-13(2)24-32(52)38-10-23-45-26(18(7)54-23)33(53)41-16(5)35-43-21(11-56-35)30(50)40-15(4)34-47-25(17(6)55-34)27-19(36-44-22(12-57-36)31(51)46-24)8-9-20(42-27)29(49)39-14(3)28(37)48/h8-9,11-13,15-16,24H,3,10H2,1-2,4-7H3,(H2,37,48)(H,38,52)(H,39,49)(H,40,50)(H,41,53)(H,46,51) |
| InChI Key | OUTWOIXDJMCBPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H37N11O8S2 |
| Molecular Weight | 815.90 g/mol |
| Exact Mass | 815.22679953 g/mol |
| Topological Polar Surface Area (TPSA) | 336.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of N-(3-amino-3-oxoprop-1-en-2-yl)-9,12,19,23-tetramethyl-14,21,28,31-tetraoxo-29-propan-2-yl-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/6dc83280-863f-11ee-bc09-8bda33493118.jpg "2D Structure of N-(3-amino-3-oxoprop-1-en-2-yl)-9,12,19,23-tetramethyl-14,21,28,31-tetraoxo-29-propan-2-yl-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaene-5-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 |
|---|---|---|---|---|
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 97.91% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 97.29% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.31% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.05% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.96% | 95.64% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.95% | 89.34% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.77% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.49% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.37% | 94.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.32% | 95.71% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 90.56% | 80.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.93% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.20% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.52% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.38% | 87.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.64% | 93.10% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.38% | 96.76% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.73% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.52% | 93.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.51% | 97.53% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.21% | 91.24% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 84.16% | 88.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.73% | 95.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.57% | 82.86% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.17% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.42% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.41% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.06% | 95.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.09% | 97.47% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.54% | 88.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.28% | 95.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.17% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.13% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10395615 |
| LOTUS | LTS0089003 |
| wikiData | Q104193756 |