(4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde
| Internal ID | 9e0a4b7b-30e6-4141-9bd1-ddfa04242350 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde |
| SMILES (Canonical) | CC(CO)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C=O)O)O |
| SMILES (Isomeric) | C[C@H](CO)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C=O)O)O |
| InChI | InChI=1S/C20H28O4/c1-12(10-21)14-9-13-5-6-15-19(2,3)7-4-8-20(15,11-22)16(13)18(24)17(14)23/h9,11-12,15,21,23-24H,4-8,10H2,1-3H3/t12-,15+,20-/m1/s1 |
| InChI Key | NHMZRDXUNAGYHM-UFAGZECESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/499630f0-86a2-11ee-bc56-592dddc94cd8.jpg "2D Structure of (4aR,10aS)-5,6-dihydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-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 | 98.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.81% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.69% | 97.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.75% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.53% | 97.25% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.40% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.23% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.96% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.75% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.99% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.14% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.08% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.17% | 93.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.92% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.63% | 86.33% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.56% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.05% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.79% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.78% | 90.24% |
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.
| Salvia mellifera |
| PubChem | 162943540 |
| LOTUS | LTS0131005 |
| wikiData | Q105179484 |