(1R,8R)-1-(4-hydroxyphenyl)-5,6-dimethyl-8-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-3-one
| Internal ID | 20dcbad7-bf96-42c2-b841-3a639da51f64 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,8R)-1-(4-hydroxyphenyl)-5,6-dimethyl-8-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-3-one |
| SMILES (Canonical) | CC1=C(C2=C(C(CC(=O)O2)C3=CC=C(C=C3)O)C4=C1OC(CC4)CCCC(C)CCCC(C)CCCC(C)C)C |
| SMILES (Isomeric) | CC1=C(C2=C([C@H](CC(=O)O2)C3=CC=C(C=C3)O)C4=C1O[C@@H](CC4)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C |
| InChI | InChI=1S/C36H52O4/c1-23(2)10-7-11-24(3)12-8-13-25(4)14-9-15-30-20-21-31-34-32(28-16-18-29(37)19-17-28)22-33(38)40-36(34)27(6)26(5)35(31)39-30/h16-19,23-25,30,32,37H,7-15,20-22H2,1-6H3/t24-,25-,30-,32-/m1/s1 |
| InChI Key | ADYXLPOPBKTEGQ-XCOQKUFESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H52O4 |
| Molecular Weight | 548.80 g/mol |
| Exact Mass | 548.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 11.30 |
| There are no found synonyms. |
![2D Structure of (1R,8R)-1-(4-hydroxyphenyl)-5,6-dimethyl-8-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/99158a40-8741-11ee-98eb-8524885c72d7.jpg "2D Structure of (1R,8R)-1-(4-hydroxyphenyl)-5,6-dimethyl-8-[(4R,8R)-4,8,12-trimethyltridecyl]-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-3-one")
| 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 | 97.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.21% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.24% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.04% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.72% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.62% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.88% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.85% | 91.49% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.00% | 93.31% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 88.78% | 85.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.26% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.55% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.39% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.10% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.27% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.98% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.71% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.34% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.79% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.52% | 96.37% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.94% | 98.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.97% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.35% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.03% | 93.00% |
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.
| Prunus grayana |
| PubChem | 101612207 |
| LOTUS | LTS0131063 |
| wikiData | Q104909899 |