(Z,6R)-6-[(3S,5R,10S,12R,13R,14S,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
| Internal ID | ae02ebe6-8f6a-4239-8ef9-522fed8e51ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z,6R)-6-[(3S,5R,10S,12R,13R,14S,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(C(C=C3C2=CCC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@@H](C=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C |
| InChI | InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)22-14-17-31(7)23-12-13-25-29(4,5)26(34)15-16-30(25,6)24(23)18-27(32(22,31)8)37-21(3)33/h11-12,18-19,22,25-27,34H,9-10,13-17H2,1-8H3,(H,35,36)/b20-11-/t19-,22-,25+,26+,27-,30-,31+,32+/m1/s1 |
| InChI Key | LMRPISCHWOHHOB-QCSIBCATSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of (Z,6R)-6-[(3S,5R,10S,12R,13R,14S,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2610a0a0-8630-11ee-8fa0-8d26ddb976ee.jpg "2D Structure of (Z,6R)-6-[(3S,5R,10S,12R,13R,14S,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.43% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.40% | 93.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.67% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.02% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.49% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.46% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.71% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.05% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.98% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.16% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.05% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.08% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.66% | 94.23% |
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.
| There are no matching plants. |
| PubChem | 139585639 |
| LOTUS | LTS0134544 |
| wikiData | Q77484198 |