(E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid
| Internal ID | 512b17eb-7e2b-40b2-84f6-001e9998a77d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid |
| SMILES (Canonical) | CC1CCC2(C(C1(C)C(CC(=CC(=O)O)C)OC(=O)C)CC(=O)C=C2C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)[C@@H](C/C(=C/C(=O)O)/C)OC(=O)C)CC(=O)C=C2C)C |
| InChI | InChI=1S/C22H32O5/c1-13(10-20(25)26)9-19(27-16(4)23)22(6)14(2)7-8-21(5)15(3)11-17(24)12-18(21)22/h10-11,14,18-19H,7-9,12H2,1-6H3,(H,25,26)/b13-10+/t14-,18+,19-,21+,22+/m1/s1 |
| InChI Key | OGJIWAKJLZXQIS-UCRSWXCBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6fb881f0-86e5-11ee-ac1c-c1696033bda4.jpg "2D Structure of (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid")
| 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 | 97.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.59% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.16% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.75% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.00% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.21% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.07% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.40% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.13% | 91.19% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.69% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.64% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.08% | 94.62% |
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 ornatus |
| PubChem | 11360893 |
| LOTUS | LTS0084645 |
| wikiData | Q105191651 |