1-O-methyl 16-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
| Internal ID | 965b7acd-60d7-4c0e-bedf-5dcbb7606e57 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1-O-methyl 16-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
| SMILES (Canonical) | CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC=C(C)C(=O)OC |
| SMILES (Isomeric) | CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC=C(C)C(=O)OC |
| InChI | InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3 |
| InChI Key | ATQIQIBBBWQWOT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O9 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of 1-O-methyl 16-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate](https://plantaedb.com/storage/docs/compounds/2023/11/a1757160-851c-11ee-a947-55626969f99f.jpg "2D Structure of 1-O-methyl 16-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.22% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.46% | 94.73% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.77% | 97.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.67% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.79% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.32% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.58% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.45% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.96% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.79% | 98.75% |
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.
| Crocus sativus |
| PubChem | 163043178 |
| LOTUS | LTS0192422 |
| wikiData | Q104918602 |