Quinolidomicin A1
| Internal ID | e55f52c8-3bbe-405f-a389-42d1cdd7a34a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | (1R,5R,7S,9S,14S,17R,19S,21Z,23Z,25E,27R,31R,33Z,35E,37S,39R,41S,44S,45R,47R,48R,49S,50E,52Z,54S,55R,56S,57S,58S,59S)-1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-pentadecahydroxy-5-[(1E,3E,5R,8R)-8-(5-hydroxy-2-methylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-8-methoxy-5-methylocta-1,3-dienyl]-14,44,48,50,54,56,58-heptamethyl-4,61-dioxabicyclo[55.3.1]henhexaconta-21,23,25,33,35,50,52-heptaene-3,29-dione |
| SMILES (Canonical) | CC1CCCCC(CC(CC(OC(=O)CC2(CC(C(C(O2)C(C(C(C=CC=C(C(C(C(CC(C(CCC(CC(CC(C=CC=CCC(CC(=O)CC(C=CC=CC=CCC(CC(CC1)O)O)O)O)O)O)O)C)O)O)C)O)C)C)O)C)C)O)O)C=CC=CC(C)CCC(C3=C(C(=O)C=C(C3=O)O)SC)OC)O)O |
| SMILES (Isomeric) | C[C@H]1CCCC[C@@H](C[C@@H](C[C@@H](OC(=O)C[C@]2(C[C@@H]([C@@H]([C@H](O2)[C@H]([C@@H]([C@H](/C=C\C=C(\[C@H]([C@@H]([C@@H](C[C@H]([C@H](CC[C@@H](C[C@H](C[C@@H](/C=C/C=C\C[C@H](CC(=O)C[C@H](/C=C/C=C\C=C/C[C@@H](C[C@@H](CC1)O)O)O)O)O)O)O)C)O)O)C)O)/C)C)O)C)C)O)O)/C=C/C=C/[C@H](C)CC[C@H](C3=C(C(=O)C=C(C3=O)O)SC)OC)O)O |
| InChI | InChI=1S/C83H132O23S/c1-51-24-19-21-32-63(88)44-68(93)46-69(33-22-20-25-52(2)35-39-75(104-9)77-80(102)72(96)48-73(97)82(77)107-10)105-76(99)50-83(103)49-74(98)57(7)81(106-83)58(8)79(101)55(5)27-23-26-54(4)78(100)56(6)71(95)47-70(94)53(3)36-38-65(90)45-67(92)43-62(87)31-18-14-17-30-61(86)42-66(91)41-60(85)29-16-13-11-12-15-28-59(84)40-64(89)37-34-51/h11-18,20,22-23,25-27,29,31,33,48,51-53,55-65,67-71,74-75,78-79,81,84-90,92-96,98,100-101,103H,19,21,24,28,30,32,34-47,49-50H2,1-10H3/b13-11-,15-12-,17-14-,25-20+,27-23-,29-16+,31-18+,33-22+,54-26+/t51-,52-,53-,55-,56+,57-,58-,59-,60-,61+,62+,63-,64+,65-,67-,68-,69-,70+,71+,74-,75+,78+,79+,81-,83+/m0/s1 |
| InChI Key | ICRSVVBHIOAZHM-ORLNCPKUSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C83H132O23S |
| Molecular Weight | 1530.00 g/mol |
| Exact Mass | 1528.88801163 g/mol |
| Topological Polar Surface Area (TPSA) | 445.00 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.70% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.11% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.01% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.70% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.96% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.25% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.75% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.70% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.44% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.18% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.15% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.03% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.34% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.24% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.20% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.55% | 97.14% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 85.67% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.91% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.80% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.59% | 94.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.40% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.20% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.23% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.95% | 82.69% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.40% | 95.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.23% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.03% | 94.75% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.99% | 92.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.82% | 99.15% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.76% | 91.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.58% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.31% | 92.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.18% | 98.03% |
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 | 139588887 |
| LOTUS | LTS0083312 |
| wikiData | Q105111131 |