2-[(1S,18S,21E,28S,29R,30R)-30-[[(3aR,4S,6S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-9,52-dihydroxy-18-[(1S)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-amino-3-oxoprop-1-en-2-yl)-1,3-thiazole-4-carboxamide
| Internal ID | b613e336-417a-4771-b9d3-ddf3b4d60d94 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | 2-[(1S,18S,21E,28S,29R,30R)-30-[[(3aR,4S,6S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-9,52-dihydroxy-18-[(1S)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-amino-3-oxoprop-1-en-2-yl)-1,3-thiazole-4-carboxamide |
| SMILES (Canonical) | CC1C2C(CC(O1)OC3C4C5C6=NC(=CS6)C(=O)NC(COC(=O)C7=C(CO4)C8=C(COC3=O)C=CC=C8N7O)C9=NC(=CS9)C1=NC(=C(C=C1C1=NC(=CS1)C(=O)NC(C(=O)NC(=C(C)OC)C1=NC(=CS1)C(=O)N5)C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)(OCN2C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@](C[C@@H](O1)O[C@@H]3[C@H]4[C@H]5C6=NC(=CS6)C(=O)N[C@@H](COC(=O)C7=C(CO4)C8=C(COC3=O)C=CC=C8N7O)C9=NC(=CS9)C1=NC(=C(C=C1C1=NC(=CS1)C(=O)N[C@H](C(=O)N/C(=C(\C)/OC)/C1=NC(=CS1)C(=O)N5)[C@H](C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)(OCN2C)C |
| InChI | InChI=1S/C61H58N14O18S5/c1-22(48(62)78)63-49(79)31-18-97-57(68-31)42-36(77)11-27-41(70-42)30-16-95-55(65-30)29-15-90-59(84)44-28-14-88-45(46(60(85)89-13-26-9-8-10-35(38(26)28)75(44)86)93-37-12-61(5)47(25(4)92-37)74(6)21-91-61)43(58-69-32(19-98-58)50(80)64-29)73-52(82)34-20-96-56(67-34)40(24(3)87-7)72-53(83)39(23(2)76)71-51(81)33-17-94-54(27)66-33/h8-11,16-20,23,25,29,37,39,43,45-47,76-77,86H,1,12-15,21H2,2-7H3,(H2,62,78)(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b40-24+/t23-,25-,29-,37-,39-,43-,45+,46+,47+,61-/m0/s1 |
| InChI Key | GYOHFSLEKIIJMU-AIGODLMBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H58N14O18S5 |
| Molecular Weight | 1435.50 g/mol |
| Exact Mass | 1434.26570692 g/mol |
| Topological Polar Surface Area (TPSA) | 575.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,18S,21E,28S,29R,30R)-30-[[(3aR,4S,6S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-9,52-dihydroxy-18-[(1S)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-amino-3-oxoprop-1-en-2-yl)-1,3-thiazole-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/cba3c1c0-8565-11ee-9ec7-df85be013f54.jpg "2D Structure of 2-[(1S,18S,21E,28S,29R,30R)-30-[[(3aR,4S,6S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-9,52-dihydroxy-18-[(1S)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-amino-3-oxoprop-1-en-2-yl)-1,3-thiazole-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 | 99.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.05% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 98.72% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.36% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.09% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.84% | 99.23% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 97.73% | 80.96% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 97.69% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.32% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.94% | 85.14% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 96.88% | 97.53% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.52% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.80% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.63% | 95.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 93.21% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.06% | 99.15% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 92.86% | 80.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 92.31% | 91.38% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 92.19% | 85.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.11% | 96.77% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.39% | 93.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.85% | 96.21% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.84% | 91.24% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.69% | 92.98% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.76% | 100.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.16% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.65% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.78% | 91.19% |
| CHEMBL4531 | P17931 | Galectin-3 | 86.66% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.07% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.86% | 94.75% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 84.99% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.64% | 90.00% |
| CHEMBL4924 | Q9UK32 | Ribosomal protein S6 kinase alpha 6 | 84.06% | 80.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 83.73% | 90.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.49% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.36% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.33% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.98% | 97.31% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.90% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.67% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.30% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.07% | 83.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.99% | 98.75% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.15% | 95.58% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.24% | 93.04% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.19% | 94.05% |
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| PubChem | 162972029 |
| LOTUS | LTS0101694 |
| wikiData | Q105023995 |