Agathicacid 15-methylester
| Internal ID | 9ad56605-38bf-47ec-8ff3-3f0fefe9a65c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aR,5S,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC(=CC(=O)OC)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C |
| SMILES (Isomeric) | C/C(=C\C(=O)OC)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C |
| InChI | InChI=1S/C21H32O4/c1-14(13-18(22)25-5)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24/h13,16-17H,2,6-12H2,1,3-5H3,(H,23,24)/b14-13+/t16-,17+,20+,21-/m0/s1 |
| InChI Key | AKIRMBMADXTLAC-PWDYIDGUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.10 |
| CHEMBL512373 |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.87% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.97% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.21% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.27% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.77% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.46% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.40% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.81% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.26% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.09% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.68% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.59% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.41% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.88% | 92.62% |
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.
| Copaifera paupera |
| Juniperus brevifolia |
| PubChem | 14680349 |
| LOTUS | LTS0147705 |
| wikiData | Q104913665 |