Pinophilin B
| Internal ID | 3ce36a3b-07ed-4be2-a844-ff5026d542c6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(7S,8S,8aS)-7-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2C3COC(=CC3=CC(=O)C2(C)O)C=CCO)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)O[C@H]2[C@@H]3COC(=CC3=CC(=O)[C@@]2(C)O)/C=C/CO)O)O |
| InChI | InChI=1S/C21H22O8/c1-11-6-13(23)9-16(24)18(11)20(26)29-19-15-10-28-14(4-3-5-22)7-12(15)8-17(25)21(19,2)27/h3-4,6-9,15,19,22-24,27H,5,10H2,1-2H3/b4-3+/t15-,19+,21-/m1/s1 |
| InChI Key | KKSKNERURMTALE-XWEVTOJWSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H22O8 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.30 |
| ((7S,8S,8aS)-7-hydroxy-3-((E)-3-hydroxyprop-1-enyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl) 2,4-dihydroxy-6-methylbenzoate |
| [(7S,8S,8aS)-7-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate |
| RefChem:174354 |
| 1355612-70-2 |
| CHEMBL2011647 |
| CHEBI:202740 |
| BDBM50379294 |
| 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 | 99.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.85% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.91% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.14% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.37% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.86% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.41% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.72% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.14% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.28% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.86% | 93.40% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.78% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.37% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.92% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.25% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.77% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.67% | 94.80% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.31% | 94.75% |
| CHEMBL3194 | P02766 | Transthyretin | 80.93% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.83% | 91.07% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.69% | 82.38% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.55% | 95.52% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.50% | 90.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.05% | 91.24% |
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.
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| There are no matching plants. |
| PubChem | 57333718 |
| LOTUS | LTS0205598 |
| wikiData | Q77373253 |