(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]pentanoic acid
Internal ID | 3bc8761a-18ec-4a33-89f7-fcfd3a80e170 |
Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
IUPAC Name | (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]pentanoic acid |
SMILES (Canonical) | CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C(C=C2)O)OC)O)O)O)O |
SMILES (Isomeric) | C[C@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C(C=C2)O)OC)O)O)O)O |
InChI | InChI=1S/C19H26O12/c1-19(27,6-13(21)22)7-14(23)29-8-12-15(24)16(25)17(26)18(31-12)30-9-3-4-10(20)11(5-9)28-2/h3-5,12,15-18,20,24-27H,6-8H2,1-2H3,(H,21,22)/t12-,15-,16+,17-,18-,19+/m1/s1 |
InChI Key | WBYNLMZRMZGSGJ-LPSXLJMFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C19H26O12 |
Molecular Weight | 446.40 g/mol |
Exact Mass | 446.14242626 g/mol |
Topological Polar Surface Area (TPSA) | 192.00 Ų |
XlogP | -1.60 |
There are no found synonyms. |
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 | 99.16% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.88% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.45% | 86.33% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.63% | 99.15% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.78% | 94.73% |
CHEMBL2581 | P07339 | Cathepsin D | 89.75% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.55% | 94.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.39% | 85.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.65% | 96.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 83.45% | 94.45% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.43% | 97.36% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.14% | 90.00% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.30% | 89.62% |
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.
Eurycorymbus cavaleriei |
PubChem | 163002544 |
LOTUS | LTS0119252 |
wikiData | Q105301164 |