Crocetin Monogentibiosyl Ester
| Internal ID | c2609bcf-e5fb-4f4d-8a19-d396b6d58e80 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32-/m1/s1 |
| InChI Key | VULLCGFNYWDRHL-CCHFYQIXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H44O14 |
| Molecular Weight | 652.70 g/mol |
| Exact Mass | 652.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 1.50 |
| (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid |
| (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid |
| RefChem:128504 |
| CHEMBL500492 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.14% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.09% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.30% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.00% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.44% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.84% | 98.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.80% | 97.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.77% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.46% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.44% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.13% | 86.92% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.23% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.61% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.30% | 92.50% |
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.
| Buddleja officinalis |
| PubChem | 44575352 |
| NPASS | NPC475186 |
| ChEMBL | CHEMBL500492 |
| LOTUS | LTS0155673 |
| wikiData | Q105297284 |