Diterpene deriv 329
| Internal ID | f460591a-a8b7-4b05-ab3f-1e64f0f5f282 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CC(=O)C=C2C)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CC(=O)C=C2C)C |
| InChI | InChI=1S/C20H32O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h11,13-14,17H,6-10,12H2,1-5H3,(H,22,23) |
| InChI Key | RNWHJFUXZQBBLK-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.70 |
| 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid |
| 3-Clerodene-2,15-diol, 15-Carboxylic acid, 2-keton |
| NSC369860 |
| MLS000863608 |
| MEGxp0_001481 |
| CHEMBL1567392 |
| ACon1_000052 |
| CHEBI:181857 |
| HMS2270N24 |
| AKOS040739256 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 96.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.31% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.32% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.04% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.38% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.47% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.26% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.24% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.20% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.75% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.08% | 93.00% |
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.
| Ageratina ixiocladon |
| Neomirandea angularis |
| PubChem | 340129 |
| LOTUS | LTS0091998 |
| wikiData | Q105241872 |