Chainin
| Internal ID | 21d52318-91c9-4e00-af8c-24b055d99add |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O10/c1-4-5-14-29-32(41)21-28(38)19-26(36)17-24(34)16-25(35)18-27(37)20-31(40)22(2)13-11-9-7-6-8-10-12-15-30(39)23(3)43-33(29)42/h6-13,15,23-32,34-41H,4-5,14,16-21H2,1-3H3/b7-6+,10-8+,11-9+,15-12+,22-13+/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32+/m1/s1 |
| InChI Key | QAPUWNJNUGPVPM-ODCCBLIFSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C33H54O10 |
| Molecular Weight | 610.80 g/mol |
| Exact Mass | 610.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 2.90 |
| (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-Butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one |
| 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 | 91.96% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.84% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.37% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.62% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.98% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.67% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.71% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.17% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.10% | 97.21% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.43% | 94.80% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.14% | 93.56% |
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 | 11585278 |
| LOTUS | LTS0138123 |
| wikiData | Q105217556 |