Kadsuric acid 3-methylester
| Internal ID | dd594ef5-87b1-47dd-86ab-2e5e1a9df523 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2CCC(C3(C)CCC(=O)OC)C(=C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C |
| InChI | InChI=1S/C31H48O4/c1-20(2)23-12-13-26-25(29(23,5)17-16-27(32)35-8)15-19-30(6)24(14-18-31(26,30)7)21(3)10-9-11-22(4)28(33)34/h11,15,21,23-24,26H,1,9-10,12-14,16-19H2,2-8H3,(H,33,34)/b22-11-/t21-,23+,24-,26-,29+,30-,31+/m1/s1 |
| InChI Key | NLLYXLDQSXMKSE-ABXAZKELSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O4 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.30 |
| 1041070-16-9 |
| (Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid |
| AKOS040761935 |
| FS-7588 |
| 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 | 98.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.75% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.24% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.67% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.92% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.25% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.17% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.14% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.48% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.26% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.14% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.64% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.52% | 94.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.29% | 92.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.86% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.76% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.74% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.00% | 97.50% |
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.
| Pteris haenkeana |
| PubChem | 101861871 |
| LOTUS | LTS0049849 |
| wikiData | Q105181416 |