methyl 2-[2,5-dihydroxy-3-[(2Z,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-6-oxohexadeca-2,10,14-trienyl]phenyl]acetate
| Internal ID | 65265000-bcd8-40c0-8fa2-86437400493e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 2-[2,5-dihydroxy-3-[(2Z,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-6-oxohexadeca-2,10,14-trienyl]phenyl]acetate |
| SMILES (Canonical) | CC(CCC=C(C)CC(C=C(C)C)O)C(=O)CCC(=CCC1=C(C(=CC(=C1)O)CC(=O)OC)O)C |
| SMILES (Isomeric) | CC(CC/C=C(\C)/C[C@@H](C=C(C)C)O)C(=O)CC/C(=C\CC1=C(C(=CC(=C1)O)CC(=O)OC)O)/C |
| InChI | InChI=1S/C29H42O6/c1-19(2)14-25(30)15-21(4)8-7-9-22(5)27(32)13-11-20(3)10-12-23-16-26(31)17-24(29(23)34)18-28(33)35-6/h8,10,14,16-17,22,25,30-31,34H,7,9,11-13,15,18H2,1-6H3/b20-10-,21-8+/t22?,25-/m1/s1 |
| InChI Key | LNFJRIGXMMFYGW-AEFLQGNMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H42O6 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of methyl 2-[2,5-dihydroxy-3-[(2Z,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-6-oxohexadeca-2,10,14-trienyl]phenyl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/09df6810-83de-11ee-a3e4-2dd8fd61864c.jpg "2D Structure of methyl 2-[2,5-dihydroxy-3-[(2Z,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-6-oxohexadeca-2,10,14-trienyl]phenyl]acetate")
| 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 | 98.81% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.44% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.10% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.84% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.70% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.49% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.58% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.09% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.15% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.14% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.60% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.37% | 95.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.05% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.17% | 96.95% |
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.
| There are no matching plants. |
| PubChem | 25136228 |
| LOTUS | LTS0127570 |
| wikiData | Q105154309 |