CID 16760325
| Internal ID | 22392677-74dc-4df4-9a52-704e901b3a97 |
| Taxonomy | Phenylpropanoids and polyketides > Brevetoxins and derivatives |
| IUPAC Name | (1R,3S,11S,12S,14R,21Z,24S,31R,44S)-12-hydroxy-14-[2-(hydroxymethyl)prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3/b10-9-/t26-,28-,29?,30?,31?,32?,33?,34?,35?,36?,37+,38?,39?,40?,41?,42?,44?,45?,46+,47-,48+,49+,50+/m1/s1 |
| InChI Key | BKMHDYJRAAJTAD-UNMWAESESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H72O14 |
| Molecular Weight | 897.10 g/mol |
| Exact Mass | 896.49220697 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 3.80 |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.24% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.34% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.05% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.94% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.38% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.06% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.56% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.69% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.09% | 82.38% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.08% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.07% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.21% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.12% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.89% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.53% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.26% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.61% | 93.04% |
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 | 16760325 |
| LOTUS | LTS0053650 |
| wikiData | Q104396336 |