methyl (4aR,5S,6R,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
| Internal ID | 11e4d820-a4c8-4d05-8ca7-ce739b0bdb86 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (4aR,5S,6R,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(C)(C=C)O)CCC=C2C(=O)OC)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@@](C)(C=C)O)CCC=C2C(=O)OC)C |
| InChI | InChI=1S/C21H34O3/c1-7-19(3,23)13-14-20(4)15(2)11-12-21(5)16(18(22)24-6)9-8-10-17(20)21/h7,9,15,17,23H,1,8,10-14H2,2-6H3/t15-,17-,19-,20+,21+/m1/s1 |
| InChI Key | AKFSYMQHQPROTH-LBEXIJAVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of methyl (4aR,5S,6R,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/451bb6a0-832b-11ee-a7a5-e3455f9f4ec9.jpg "2D Structure of methyl (4aR,5S,6R,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate")
| 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 | 96.72% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.11% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.30% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.49% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.60% | 90.93% |
| CHEMBL5028 | O14672 | ADAM10 | 84.48% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.46% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.91% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.34% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.10% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.64% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.37% | 83.82% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.25% | 96.90% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.17% | 93.03% |
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.
| Scapania bolanderi |
| PubChem | 162885758 |
| LOTUS | LTS0084527 |
| wikiData | Q104913620 |