dimethyl (1S,4aS,5S,8aS)-5-[2-(furan-3-yl)ethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-dicarboxylate
| Internal ID | 0083c505-00d4-4511-b7a6-3ba5928fb36f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | dimethyl (1S,4aS,5S,8aS)-5-[2-(furan-3-yl)ethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-dicarboxylate |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CCC3=COC=C3)C(=O)OC)C(=O)OC |
| SMILES (Isomeric) | C[C@@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC3=COC=C3)C(=O)OC)C(=O)OC |
| InChI | InChI=1S/C22H30O5/c1-15-6-9-18-21(2,19(23)25-3)11-5-12-22(18,20(24)26-4)17(15)8-7-16-10-13-27-14-16/h10,13-14,17-18H,1,5-9,11-12H2,2-4H3/t17-,18-,21-,22-/m0/s1 |
| InChI Key | VBECWEPKNVSRNI-GPHNJDIKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,4aS,5S,8aS)-5-[2-(furan-3-yl)ethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7635cb70-84c0-11ee-ac85-9b791c3c5822.jpg "2D Structure of dimethyl (1S,4aS,5S,8aS)-5-[2-(furan-3-yl)ethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-dicarboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.55% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.70% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.80% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.13% | 92.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.26% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.60% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.61% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.01% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.72% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.61% | 94.00% |
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.
| Sciadopitys verticillata |
| PubChem | 163004949 |
| LOTUS | LTS0210211 |
| wikiData | Q105283186 |