(4aS,10aS)-5,6,8-trihydroxy-7-[(2S)-2-hydroxypropyl]-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
| Internal ID | 0354a96d-de5b-4515-94fa-ea80d21c9c10 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aS,10aS)-5,6,8-trihydroxy-7-[(2S)-2-hydroxypropyl]-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione |
| SMILES (Canonical) | CC(CC1=C(C2=C(C(=C1O)O)C3(CCCC(C3C(=O)C2=O)(C)C)C)O)O |
| SMILES (Isomeric) | C[C@@H](CC1=C(C2=C(C(=C1O)O)[C@]3(CCCC([C@@H]3C(=O)C2=O)(C)C)C)O)O |
| InChI | InChI=1S/C20H26O6/c1-9(21)8-10-13(22)11-12(16(25)14(10)23)20(4)7-5-6-19(2,3)18(20)17(26)15(11)24/h9,18,21-23,25H,5-8H2,1-4H3/t9-,18-,20+/m0/s1 |
| InChI Key | NSSWFEJFKDDYSG-VTXLXBFVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of (4aS,10aS)-5,6,8-trihydroxy-7-[(2S)-2-hydroxypropyl]-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e7659c90-8534-11ee-a87f-876603ee0a2c.jpg "2D Structure of (4aS,10aS)-5,6,8-trihydroxy-7-[(2S)-2-hydroxypropyl]-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione")
| 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 | 97.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.38% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.82% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.86% | 96.38% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 89.20% | 91.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 86.74% | 95.52% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.52% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.50% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.97% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.07% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.21% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.13% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.70% | 99.15% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.35% | 91.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.87% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.53% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.46% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.36% | 94.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.01% | 95.17% |
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.
| Plectranthus punctatus subsp. edulis |
| PubChem | 162904542 |
| LOTUS | LTS0010443 |
| wikiData | Q105185237 |