Phenylpyropene E
| Internal ID | 57e3ebe6-ea68-4467-b258-38aaf47d3623 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids |
| IUPAC Name | [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-5,18-dihydroxy-2,6,10-trimethyl-16-oxo-14-phenyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)C5=CC=CC=C5)O)C)OC(=O)C)C)O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CC=CC=C5)O)C)OC(=O)C)C)O)C |
| InChI | InChI=1S/C30H36O9/c1-16(31)36-15-29(4)21-14-23(37-17(2)32)30(5)26(28(21,3)12-11-22(29)33)25(34)24-20(39-30)13-19(38-27(24)35)18-9-7-6-8-10-18/h6-10,13,21-23,25-26,33-34H,11-12,14-15H2,1-5H3/t21-,22+,23+,25+,26-,28+,29+,30-/m1/s1 |
| InChI Key | FVPWMEUNXSTPAW-WPHYFFDCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H36O9 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 3.00 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.80% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.78% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.94% | 94.62% |
| CHEMBL4465 | O75908 | Acyl coenzyme A:cholesterol acyltransferase 2 | 93.19% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.95% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.52% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.89% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 90.94% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.72% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.71% | 85.14% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.83% | 91.65% |
| CHEMBL240 | Q12809 | HERG | 85.27% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.59% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.43% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.42% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.38% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.06% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.80% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.34% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.01% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.78% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.46% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.42% | 99.17% |
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.
| Pinus strobus |
| PubChem | 132558546 |
| LOTUS | LTS0268456 |
| wikiData | Q104921536 |