microcyclamide GL628
| Internal ID | 4427e7ce-55e5-4279-b0ae-ec559bb6442d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (2S,4S,8S,15S,22S)-15-[(2S)-butan-2-yl]-4-methoxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32N8O6S2/c1-7-11(2)17-23-30-15(10-43-23)24(38)35-16(8-27(40-6)25(35)33-26(39)34(27)5)22-29-14(9-42-22)19(36)28-12(3)21-32-18(13(4)41-21)20(37)31-17/h9-12,16-17,25H,7-8H2,1-6H3,(H,28,36)(H,31,37)(H,33,39)/t11-,12-,16-,17-,25-,27-/m0/s1 |
| InChI Key | ZMCZEOONQQHJQK-HURATCRKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H32N8O6S2 |
| Molecular Weight | 628.70 g/mol |
| Exact Mass | 628.18862312 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 1.90 |
| (2S,4S,8S,15S,22S)-15-[(2S)-butan-2-yl]-4-methoxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone |
| (12Z,23aS,25S,26aS,42Z,82Z,5S,9S)-5-((S)-sec-butyl)-26a-methoxy-21,85,9-trimethyl-21,22,23,23a,24,25,26,26a-octahydro-6,10-diaza-8(4,2)-oxazola-1(2,4),4(4,2)-dithiazola-2(5,4)-pyrrolo(2,3-d)imidazolacycloundecaphane-22,3,7,11-tetraone |
| (12Z,23aS,25S,26aS,42Z,82Z,5S,9S)-5-((S)-sec-butyl)-26a-methoxy-21,85,9-trimethyl-21,22,23,23a,24,25,26,26a-octahydro-6,10-diaza-8(4,2)-oxazola-1(2,4),4(4,2)-dithiazola-2(5,4)-pyrrolo[2,3-d]imidazolacycloundecaphane-22,3,7,11-tetraone |
| (2S,4S,8S,15S,22S)-15-((2S)-butan-2-yl)-4-methoxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo(23.2.1.111,14.118,21.02,9.04,8)triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone |
| RefChem:158558 |
| CHEBI:216450 |
| DTXSID601334240 |
| (2S,4S,8S,9S,15S,22S)-15-[(2S)-Butan-2-yl]-4-methoxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octaazahexacyclo[23.2.1.1~11,14~.1~18,21~.0~2,9~.0~4,8~]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone |
| 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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.62% | 94.75% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 97.98% | 97.53% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.91% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.82% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.27% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.77% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.04% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.66% | 89.63% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.68% | 95.92% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.37% | 98.05% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.27% | 93.65% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.69% | 93.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.01% | 93.99% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.92% | 92.68% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.62% | 89.34% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.33% | 95.34% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.00% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.97% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.96% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.94% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.68% | 100.00% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 83.03% | 85.00% |
| CHEMBL1801 | P00747 | Plasminogen | 82.97% | 92.44% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.83% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.10% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.54% | 99.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.17% | 88.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.17% | 90.24% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.06% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46197258 |
| LOTUS | LTS0072312 |
| wikiData | Q77499398 |