Clausmarin A
| Internal ID | bb0d9fe2-724c-4947-975f-299b1926e2cb |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins |
| IUPAC Name | 6-(2-hydroxypropan-2-yl)-3-methyl-14-(2-methylbut-3-en-2-yl)-2,7,16-trioxatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),11,13,17-tetraen-15-one |
| SMILES (Canonical) | CC12CCC(OC1CC3=C(O2)C=C4C(=C3)C=C(C(=O)O4)C(C)(C)C=C)C(C)(C)O |
| SMILES (Isomeric) | CC12CCC(OC1CC3=C(O2)C=C4C(=C3)C=C(C(=O)O4)C(C)(C)C=C)C(C)(C)O |
| InChI | InChI=1S/C24H30O5/c1-7-22(2,3)16-11-14-10-15-12-20-24(6,9-8-19(28-20)23(4,5)26)29-18(15)13-17(14)27-21(16)25/h7,10-11,13,19-20,26H,1,8-9,12H2,2-6H3 |
| InChI Key | KQYZOQQWBTXSDF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H30O5 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.50 |
| Clausmarin |
| 67604-65-3 |
| 6-(2-hydroxypropan-2-yl)-3-methyl-14-(2-methylbut-3-en-2-yl)-2,7,16-trioxatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),11,13,17-tetraen-15-one |
| Clausmarin-A |
| DTXSID50986966 |
| NSC380683 |
| AKOS040734538 |
| NSC 380683 |
| NSC-380683 |
| 8H-Dipyrano(3,2-b:3',2'-g)(1)benzopyran-8-one, 2,3,4,4a,12,12a-hexahydro-9-(1,1-dimethyl-2-propenyl)-2-(1-hydroxy-1-methylethyl)-4a-methyl- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.24% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.66% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.13% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.64% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.52% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.51% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.97% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.53% | 89.34% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 86.98% | 90.48% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.08% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.77% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.93% | 93.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.90% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.71% | 89.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 84.70% | 98.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.60% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.05% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.68% | 97.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.65% | 92.62% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.21% | 85.30% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.07% | 80.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.03% | 94.00% |
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.
| Clausena heptaphylla |
| PubChem | 49940 |
| LOTUS | LTS0037412 |
| wikiData | Q82975076 |