5-(3a-Hydroxy-7,8-dimethyl-3-oxo-1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7-yl)-3-methylpentanoic acid
Internal ID | 6a08b920-ed64-49af-91a6-7dada23b4a7a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | 5-(3a-hydroxy-7,8-dimethyl-3-oxo-1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7-yl)-3-methylpentanoic acid |
SMILES (Canonical) | CC1CCC23COC(=O)C2(C=CCC3C1(C)CCC(C)CC(=O)O)O |
SMILES (Isomeric) | CC1CCC23COC(=O)C2(C=CCC3C1(C)CCC(C)CC(=O)O)O |
InChI | InChI=1S/C20H30O5/c1-13(11-16(21)22)6-9-18(3)14(2)7-10-19-12-25-17(23)20(19,24)8-4-5-15(18)19/h4,8,13-15,24H,5-7,9-12H2,1-3H3,(H,21,22) |
InChI Key | LHWMUEQBRSCHIX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H30O5 |
Molecular Weight | 350.40 g/mol |
Exact Mass | 350.20932405 g/mol |
Topological Polar Surface Area (TPSA) | 83.80 Ų |
XlogP | 3.80 |
There are no found synonyms. |
![2D Structure of 5-(3a-Hydroxy-7,8-dimethyl-3-oxo-1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7-yl)-3-methylpentanoic acid 2D Structure of 5-(3a-Hydroxy-7,8-dimethyl-3-oxo-1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7-yl)-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5482a1b0-8499-11ee-a196-9dff15d55de0.jpg)
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 | 96.08% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.29% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.80% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.68% | 100.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.31% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.45% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.00% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.95% | 95.56% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.79% | 96.47% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.77% | 96.77% |
CHEMBL3776 | Q14790 | Caspase-8 | 84.35% | 97.06% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.55% | 82.69% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.30% | 99.23% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.90% | 90.71% |
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.
Olearia teretifolia |
PubChem | 162989963 |
LOTUS | LTS0264482 |
wikiData | Q105152019 |