(Z,6S)-6-[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-3-hydroxy-2,6,6,10-tetramethyl-15-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]-2-methylhept-2-enoic acid
| Internal ID | fb779c31-6f9a-4cec-b70e-7766f51ba2b0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z,6S)-6-[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-3-hydroxy-2,6,6,10-tetramethyl-15-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(C5(C)C)OC(=O)C)C)O)C |
| SMILES (Isomeric) | C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O)C |
| InChI | InChI=1S/C32H50O5/c1-19(9-8-10-20(2)27(35)36)22-11-16-32-18-31(22,32)15-12-23-29(6)14-13-26(37-21(3)33)28(4,5)24(29)17-25(34)30(23,32)7/h10,19,22-26,34H,8-9,11-18H2,1-7H3,(H,35,36)/b20-10-/t19-,22-,23+,24-,25+,26+,29+,30-,31+,32+/m0/s1 |
| InChI Key | XEDSZVHPAXDXFY-BGHQFWTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O5 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of (Z,6S)-6-[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-3-hydroxy-2,6,6,10-tetramethyl-15-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c71c80d0-86f0-11ee-90d7-2d7f0364f281.jpg "2D Structure of (Z,6S)-6-[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-3-hydroxy-2,6,6,10-tetramethyl-15-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]-2-methylhept-2-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.62% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.29% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.23% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.84% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.67% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.32% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.21% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.37% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.71% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.61% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.56% | 97.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.66% | 97.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.18% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.12% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.84% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.58% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.41% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.38% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.23% | 93.04% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.25% | 94.08% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.65% | 95.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.59% | 94.62% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.10% | 95.58% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.92% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.32% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.36% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.20% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.08% | 95.71% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.91% | 96.03% |
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.
| Dysoxylum pettigrewianum |
| PubChem | 163185952 |
| LOTUS | LTS0054913 |
| wikiData | Q105326280 |