[(1S,4aR,5S,6S,8R,8aS)-6,8-dihydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
| Internal ID | 8769e8b2-ec00-46c3-bfda-da4c3f999c8a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aR,5S,6S,8R,8aS)-6,8-dihydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC2(C1C(CC(C2CCC(=C)C=C)(C)O)O)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1[C@@H](C[C@]([C@H]2CCC(=C)C=C)(C)O)O)C)C |
| InChI | InChI=1S/C22H36O4/c1-7-15(2)9-10-18-21(5)12-8-11-20(4,14-26-16(3)23)19(21)17(24)13-22(18,6)25/h7,17-19,24-25H,1-2,8-14H2,3-6H3/t17-,18+,19-,20-,21+,22+/m1/s1 |
| InChI Key | MRXATOOQJXMMFT-HJEMKOJISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(1S,4aR,5S,6S,8R,8aS)-6,8-dihydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5fb0b590-8810-11ee-a6c1-c3bd11a014d8.jpg "2D Structure of [(1S,4aR,5S,6S,8R,8aS)-6,8-dihydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.07% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.85% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.12% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.33% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.22% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.17% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.78% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.51% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.43% | 91.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.26% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.45% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.56% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.19% | 97.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.29% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.07% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.07% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.44% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.04% | 91.07% |
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.
| Sideritis lasiantha |
| PubChem | 163037703 |
| LOTUS | LTS0216594 |
| wikiData | Q105170980 |