(Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
| Internal ID | 32a8088c-7e43-42bf-b3a9-1929cb920b92 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C)C(CC=C(C)C(=O)O)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C)[C@@H](C/C=C(/C)\C(=O)O)OC(=O)C |
| InChI | InChI=1S/C32H48O5/c1-19(27(35)36)8-9-23(37-21(3)33)20(2)22-12-14-30(7)25-11-10-24-28(4,5)26(34)13-15-31(24)18-32(25,31)17-16-29(22,30)6/h8,20,22-25H,9-18H2,1-7H3,(H,35,36)/b19-8-/t20-,22+,23+,24+,25-,29+,30-,31+,32-/m0/s1 |
| InChI Key | MKKFLSRJYVTGTF-PBKPOCGVSA-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) | 80.70 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/75e44a50-8204-11ee-9857-91ed41d576da.jpg "2D Structure of (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 96.78% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 92.85% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.81% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.65% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.74% | 91.19% |
| CHEMBL204 | P00734 | Thrombin | 86.42% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.68% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.30% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.23% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.77% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.70% | 85.30% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.18% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.66% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.45% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.01% | 93.04% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.01% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.31% | 100.00% |
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.
| Kadsura coccinea |
| PubChem | 163018362 |
| LOTUS | LTS0145006 |
| wikiData | Q105166030 |