(1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one
| Internal ID | a3f0e0a9-a0b9-4e3e-b375-04d0b1adacb8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O4/c1-13(2)6-5-7-14(3)16-10-11-20(4,24)21(16)12-15-17(22)8-9-18(23)19(15)25-21/h6,14,16,18,23-24H,5,7-12H2,1-4H3/t14-,16-,18+,20-,21-/m0/s1 |
| InChI Key | LWDAODLUJBKNKG-CTINQRGJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/36bff5d0-85bf-11ee-9873-c7631e0fe800.jpg "2D Structure of (1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.64% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.59% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.95% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.83% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.29% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.86% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.81% | 98.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.32% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.26% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.75% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.18% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.10% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.33% | 98.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.69% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.44% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.43% | 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.
| There are no matching plants. |
| PubChem | 72704483 |
| LOTUS | LTS0036734 |
| wikiData | Q105158223 |