Metaseglyptorin A
| Internal ID | cff228bc-f106-4caf-9ab8-d5149e799907 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(C)(C)O)C)C)C(=C)C |
| SMILES (Isomeric) | CCC(CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(C)(C)O)C)C)C(=C)C |
| InChI | InChI=1S/C32H54O3/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25(28(5,6)35)31(17-15-27(33)34)20-32(26,31)19-18-29(24,30)7/h22-26,35H,2,9-20H2,1,3-8H3,(H,33,34)/t22-,23?,24-,25+,26+,29-,30+,31-,32+/m1/s1 |
| InChI Key | XKNFVOLVUYNREE-JEWLOWAJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H54O3 |
| Molecular Weight | 486.80 g/mol |
| Exact Mass | 486.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 9.50 |
| CHEBI:69960 |
| CHEMBL1689205 |
| Q27138305 |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.70% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.75% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.70% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.29% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.80% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.38% | 95.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.14% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.95% | 91.19% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.43% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.34% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.61% | 97.93% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.20% | 97.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.72% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.68% | 96.47% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.67% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.52% | 96.95% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.36% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 83.20% | 96.85% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.01% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.71% | 93.04% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.42% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.98% | 97.14% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 80.35% | 92.26% |
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.
| Metasequoia glyptostroboides |
| PubChem | 51040263 |
| LOTUS | LTS0179084 |
| wikiData | Q27138305 |