(8a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate
| Internal ID | 6dc1df33-c6b3-4449-81f7-1e5cf830c37d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (8a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate |
| SMILES (Canonical) | CCCCCCC(CO)C=C(C)C(C(C)C(=O)OC1CCC(C2(C1(C=C3C(=C(C(=O)O3)C)C2)O)C)C)O |
| SMILES (Isomeric) | CCCCCCC(CO)C=C(C)C(C(C)C(=O)OC1CCC(C2(C1(C=C3C(=C(C(=O)O3)C)C2)O)C)C)O |
| InChI | InChI=1S/C30H46O7/c1-7-8-9-10-11-22(17-31)14-18(2)26(32)21(5)28(34)37-25-13-12-19(3)29(6)15-23-20(4)27(33)36-24(23)16-30(25,29)35/h14,16,19,21-22,25-26,31-32,35H,7-13,15,17H2,1-6H3 |
| InChI Key | KFAAXPBWXDDAGK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O7 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (8a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/82a41bf0-8713-11ee-87f9-dfe264a51224.jpg "2D Structure of (8a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate")
| 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 | 98.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.01% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.69% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.51% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.35% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.27% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.68% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.64% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.41% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.08% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.39% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.90% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.68% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.33% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.29% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.99% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.64% | 90.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.23% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.98% | 97.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.52% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.99% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.32% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.27% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
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.
| Podocarpus macrophyllus |
| PubChem | 75041703 |
| LOTUS | LTS0087692 |
| wikiData | Q104170233 |