methyl (3R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
| Internal ID | 0ec8c58e-a681-4ba9-b2a4-97e4bd524ba5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (3R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate |
| SMILES (Canonical) | CC(CCC1C(=C)C(CC2C1(CCCC2(C)C)C)O)CC(=O)OC |
| SMILES (Isomeric) | C[C@H](CC[C@H]1C(=C)[C@@H](C[C@@H]2[C@@]1(CCCC2(C)C)C)O)CC(=O)OC |
| InChI | InChI=1S/C21H36O3/c1-14(12-19(23)24-6)8-9-16-15(2)17(22)13-18-20(3,4)10-7-11-21(16,18)5/h14,16-18,22H,2,7-13H2,1,3-6H3/t14-,16+,17-,18+,21-/m1/s1 |
| InChI Key | SIICCOSLUNHIQW-JDNANXKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O3 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of methyl (3R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/887f3fb0-8708-11ee-9e47-2be20764d2ae.jpg "2D Structure of methyl (3R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.81% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.88% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.26% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.64% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.24% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.32% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.54% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.93% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.62% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.49% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.34% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.29% | 96.61% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.19% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.83% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.86% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 80.03% | 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.
| Cistus ladanifer |
| PubChem | 163022788 |
| LOTUS | LTS0035398 |
| wikiData | Q105253757 |