chaetocochin A
| Internal ID | 11caffe9-1497-458b-8473-72ddd40524bf |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1S,11S,14S,19R,22S,25S)-22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexazaoctacyclo[16.8.6.211,14.12,9.01,19.03,8.020,25.027,32]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone |
| SMILES (Canonical) | CN1C(=O)C2(COCN3C4C(CC5(N4C(=O)C(N(C5=O)C)(CO)SC)SC)(C6=CC=CC=C63)N7C=C(CC1(C(=O)N2C)SC)C8=CC=CC=C87)SC |
| SMILES (Isomeric) | CN1C(=O)[C@]2(COCN3[C@H]4[C@](C[C@]5(N4C(=O)[C@](N(C5=O)C)(CO)SC)SC)(C6=CC=CC=C63)N7C=C(C[C@@]1(C(=O)N2C)SC)C8=CC=CC=C87)SC |
| InChI | InChI=1S/C36H42N6O6S4/c1-37-30(46)36(52-7)20-48-21-40-26-15-11-9-13-24(26)32(18-34(50-5)29(45)38(2)35(19-43,51-6)31(47)42(34)27(32)40)41-17-22(23-12-8-10-14-25(23)41)16-33(37,49-4)28(44)39(36)3/h8-15,17,27,43H,16,18-21H2,1-7H3/t27-,32+,33+,34+,35+,36+/m1/s1 |
| InChI Key | DOTYKRRRMXXIPL-ISYIGULMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H42N6O6S4 |
| Molecular Weight | 783.00 g/mol |
| Exact Mass | 782.20486777 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 3.60 |
| CHEMBL454044 |
| (1S,11S,14S,19R,22S,25S)-22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexazaoctacyclo[16.8.6.211,14.12,9.01,19.03,8.020,25.027,32]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.67% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.44% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.86% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.22% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.61% | 95.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.48% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.05% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.01% | 94.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.90% | 96.37% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.83% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.91% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.83% | 90.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.15% | 96.25% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.94% | 93.65% |
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 | 16086610 |
| LOTUS | LTS0087262 |
| wikiData | Q75067744 |