[(2'S,3S,3'S,4S,4aR,5'R,8aS)-5'-hydroxy-2'-[(2R)-2-hydroxybut-3-en-2-yl]-3,8,8a-trimethyl-6-oxospiro[2,3,4a,5-tetrahydro-1H-naphthalene-4,4'-oxolane]-3'-yl] acetate
| Internal ID | 175ff700-39e0-4f6a-8333-2c2df08f66e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(2'S,3S,3'S,4S,4aR,5'R,8aS)-5'-hydroxy-2'-[(2R)-2-hydroxybut-3-en-2-yl]-3,8,8a-trimethyl-6-oxospiro[2,3,4a,5-tetrahydro-1H-naphthalene-4,4'-oxolane]-3'-yl] acetate |
| SMILES (Canonical) | CC1CCC2(C(C13C(C(OC3O)C(C)(C=C)O)OC(=O)C)CC(=O)C=C2C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@]2([C@H]([C@]13[C@@H]([C@H](O[C@H]3O)[C@@](C)(C=C)O)OC(=O)C)CC(=O)C=C2C)C |
| InChI | InChI=1S/C22H32O6/c1-7-21(6,26)17-18(27-14(4)23)22(19(25)28-17)12(2)8-9-20(5)13(3)10-15(24)11-16(20)22/h7,10,12,16-19,25-26H,1,8-9,11H2,2-6H3/t12-,16+,17-,18+,19+,20+,21+,22-/m0/s1 |
| InChI Key | JSXIGGBTRHPWSB-PFMAWHGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(2'S,3S,3'S,4S,4aR,5'R,8aS)-5'-hydroxy-2'-[(2R)-2-hydroxybut-3-en-2-yl]-3,8,8a-trimethyl-6-oxospiro[2,3,4a,5-tetrahydro-1H-naphthalene-4,4'-oxolane]-3'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c8d0d9e0-860f-11ee-b9e3-0959f82d3696.jpg "2D Structure of [(2'S,3S,3'S,4S,4aR,5'R,8aS)-5'-hydroxy-2'-[(2R)-2-hydroxybut-3-en-2-yl]-3,8,8a-trimethyl-6-oxospiro[2,3,4a,5-tetrahydro-1H-naphthalene-4,4'-oxolane]-3'-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.53% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.27% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.99% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.63% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.02% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.93% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.54% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.14% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.76% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.64% | 97.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.36% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.59% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.48% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.04% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.04% | 99.23% |
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.
| Heteroscyphus planus |
| PubChem | 101915762 |
| LOTUS | LTS0220587 |
| wikiData | Q105134630 |