3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-13-ethyl-4,8-dimethyl-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]but-3-enoic acid
| Internal ID | 7b180385-8a48-45ea-b87a-9bc33836d3d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-13-ethyl-4,8-dimethyl-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]but-3-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O4/c1-9-31-19-32(31)15-14-29(7)25(21(4)17-24(16-20(2)3)36-23(6)33)12-13-30(29,8)27(32)11-10-26(31)22(5)18-28(34)35/h16,21,24-27H,5,9-15,17-19H2,1-4,6-8H3,(H,34,35)/t21-,24?,25-,26+,27+,29-,30+,31-,32+/m1/s1 |
| InChI Key | NSRNUNBSWSULGN-ZGNLUHLMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 9.40 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-13-ethyl-4,8-dimethyl-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]but-3-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cecb1580-8616-11ee-80b2-d392d7ea9e33.jpg "2D Structure of 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-13-ethyl-4,8-dimethyl-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]but-3-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 | 97.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.10% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.58% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.72% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.20% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.79% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.72% | 93.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.58% | 95.69% |
| CHEMBL268 | P43235 | Cathepsin K | 89.21% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.71% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.49% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.20% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.04% | 96.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.94% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.43% | 94.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.29% | 98.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.11% | 97.21% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.32% | 96.61% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.31% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.93% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.92% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.84% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.84% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.75% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.51% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.14% | 90.20% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.06% | 97.47% |
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 | 100923243 |
| LOTUS | LTS0231716 |
| wikiData | Q105185223 |