3-[(1S,4R,5R,8S,9S,12S,13R)-13-ethyl-5-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyl-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]but-3-eneperoxoic acid
| Internal ID | d624a8d1-9731-42ee-94e8-8424d6176ddb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-13-ethyl-5-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyl-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]but-3-eneperoxoic acid |
| SMILES (Canonical) | CCC12CC13CCC4(C(CCC4(C3CCC2C(=C)CC(=O)OO)C)C(C)CC=CC(C)(C)OO)C |
| SMILES (Isomeric) | CC[C@]12C[C@]13CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2C(=C)CC(=O)OO)C)[C@H](C)C/C=C/C(C)(C)OO)C |
| InChI | InChI=1S/C30H48O5/c1-8-29-19-30(29)17-16-27(6)22(20(2)10-9-14-26(4,5)35-33)13-15-28(27,7)24(30)12-11-23(29)21(3)18-25(31)34-32/h9,14,20,22-24,32-33H,3,8,10-13,15-19H2,1-2,4-7H3/b14-9+/t20-,22-,23+,24+,27-,28+,29-,30+/m1/s1 |
| InChI Key | QKZQYIBFNDGESI-YBJPUULCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,4R,5R,8S,9S,12S,13R)-13-ethyl-5-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyl-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]but-3-eneperoxoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a2570610-853f-11ee-a45c-cfc06eb0eb15.jpg "2D Structure of 3-[(1S,4R,5R,8S,9S,12S,13R)-13-ethyl-5-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,8-dimethyl-12-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]but-3-eneperoxoic 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 | 99.67% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.07% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.85% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 95.72% | 97.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 93.57% | 82.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.23% | 91.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.13% | 96.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.98% | 95.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.71% | 89.34% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.67% | 91.24% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.97% | 97.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.98% | 96.38% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.16% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.12% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.27% | 98.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.69% | 82.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.11% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.02% | 95.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.51% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.47% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.29% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.07% | 92.86% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.82% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.57% | 91.07% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.56% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.20% | 96.47% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.57% | 95.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.22% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 83.15% | 88.81% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 83.11% | 81.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.96% | 97.79% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.94% | 89.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.91% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.67% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.23% | 98.75% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 82.09% | 81.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.81% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.51% | 92.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.94% | 97.50% |
| CHEMBL5251 | Q06187 | Tyrosine-protein kinase BTK | 80.83% | 98.51% |
| CHEMBL5028 | O14672 | ADAM10 | 80.47% | 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.
| Kadsura coccinea |
| PubChem | 100923237 |
| LOTUS | LTS0139171 |
| wikiData | Q105223435 |