(3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
| Internal ID | 40427c61-c6bd-4500-9744-1b73e209adcd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one |
| SMILES (Canonical) | CC1=CCC=C(CC2C(CC=C(CCC1)CO)C(=C)C(=O)O2)C |
| SMILES (Isomeric) | C/C/1=C\C/C=C(/C[C@H]2[C@@H](C/C=C(/CCC1)\CO)C(=C)C(=O)O2)\C |
| InChI | InChI=1S/C20H28O3/c1-14-6-4-8-15(2)12-19-18(16(3)20(22)23-19)11-10-17(13-21)9-5-7-14/h6,8,10,18-19,21H,3-5,7,9,11-13H2,1-2H3/b14-6+,15-8+,17-10-/t18-,19-/m0/s1 |
| InChI Key | SXRMBYZSTKWCAI-ZPUHUWEMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/c9ae03a0-85b7-11ee-b031-b743dad01795.jpg "2D Structure of (3aS,5Z,10E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one")
| 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 | 95.44% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.55% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.06% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.23% | 94.73% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.86% | 96.37% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.74% | 86.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.26% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163001826 |
| LOTUS | LTS0037393 |
| wikiData | Q105263289 |