alpha-Methyl-n-butylshikonin
| Internal ID | e20f9b7e-a547-4f87-9c5b-7e61c569e1e2 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 3-butyl-5,8-dihydroxy-3-[(1S)-1-hydroxy-4-methylpent-3-enyl]-2-methyl-2H-naphthalene-1,4-dione |
| SMILES (Canonical) | CCCCC1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)C)C(CC=C(C)C)O |
| SMILES (Isomeric) | CCCCC1(C(C(=O)C2=C(C=CC(=C2C1=O)O)O)C)[C@H](CC=C(C)C)O |
| InChI | InChI=1S/C21H28O5/c1-5-6-11-21(16(24)10-7-12(2)3)13(4)19(25)17-14(22)8-9-15(23)18(17)20(21)26/h7-9,13,16,22-24H,5-6,10-11H2,1-4H3/t13?,16-,21?/m0/s1 |
| InChI Key | KSMHEQVLYHYYNO-ZRKSEFCZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 5.30 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.84% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.72% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.49% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.87% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.14% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.05% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.12% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.86% | 98.03% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.23% | 85.30% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.11% | 91.38% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.08% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.49% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.46% | 96.90% |
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.
| Arnebia euchroma |
| Lithospermum erythrorhizon |
| PubChem | 139246677 |
| LOTUS | LTS0062254 |
| wikiData | Q104393176 |