(1R,3S,4R,10S,13S,15R,16R)-3,15,16-trihydroxy-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-8-en-2-one
| Internal ID | 4531ade2-c45d-4da9-8134-edd602992f34 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1R,3S,4R,10S,13S,15R,16R)-3,15,16-trihydroxy-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-8-en-2-one |
| SMILES (Canonical) | CC1(CCC=C2C1C(C(=O)C34C2CCC(C3O)C(=C)C4O)O)C |
| SMILES (Isomeric) | CC1(CCC=C2[C@@H]1[C@@H](C(=O)[C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)[C@H]4O)O)C |
| InChI | InChI=1S/C19H26O4/c1-9-10-6-7-12-11-5-4-8-18(2,3)13(11)14(20)17(23)19(12,15(9)21)16(10)22/h5,10,12-16,20-22H,1,4,6-8H2,2-3H3/t10-,12-,13+,14-,15+,16+,19-/m0/s1 |
| InChI Key | KQJFANGAPQSKRU-KDRBICAESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O4 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (1R,3S,4R,10S,13S,15R,16R)-3,15,16-trihydroxy-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-8-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/63d5fba0-8577-11ee-98ca-fdc0c8721377.jpg "2D Structure of (1R,3S,4R,10S,13S,15R,16R)-3,15,16-trihydroxy-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-8-en-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 | 91.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.91% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.85% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.90% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.42% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.11% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.88% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.60% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.19% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.61% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.08% | 93.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.20% | 83.82% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.11% | 96.61% |
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 rubescens |
| PubChem | 11056251 |
| LOTUS | LTS0102834 |
| wikiData | Q105144578 |