(1R,2R,4S,5S,9S,10S,13S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
| Internal ID | 5ca4c299-c996-4c53-9d19-ee0fd73757e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2R,4S,5S,9S,10S,13S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| SMILES (Canonical) | CC1(CCCC2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)C=O |
| SMILES (Isomeric) | C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)C=O |
| InChI | InChI=1S/C20H28O5/c1-11-12-4-5-13-19(10-22)7-3-6-18(2,9-21)14(19)8-15(23)20(13,16(11)24)17(12)25/h9,12-15,17,22-23,25H,1,3-8,10H2,2H3/t12-,13-,14+,15+,17+,18+,19+,20-/m0/s1 |
| InChI Key | ZDLUERJVCJYBIT-IIRAHQKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,5S,9S,10S,13S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/b450bfa0-8550-11ee-a35e-d773e0163ab3.jpg "2D Structure of (1R,2R,4S,5S,9S,10S,13S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde")
| 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 | 95.88% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.11% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.61% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.25% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.75% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.95% | 95.93% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 84.22% | 99.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.01% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.87% | 95.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.43% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.99% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.56% | 97.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.33% | 90.08% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.40% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.37% | 96.09% |
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.
| Isodon weisiensis |
| PubChem | 163027275 |
| LOTUS | LTS0132335 |
| wikiData | Q105372382 |