(6-Acetyloxy-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) benzoate
Internal ID | 5d2518ec-d18c-4f3d-9416-f0fcacf337c2 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
IUPAC Name | (6-acetyloxy-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) benzoate |
SMILES (Canonical) | CC(C)C1CCC2(C(C1OC(=O)C3=CC=CC=C3)C(=C)CC(C2O)OC(=O)C)C |
SMILES (Isomeric) | CC(C)C1CCC2(C(C1OC(=O)C3=CC=CC=C3)C(=C)CC(C2O)OC(=O)C)C |
InChI | InChI=1S/C24H32O5/c1-14(2)18-11-12-24(5)20(15(3)13-19(22(24)26)28-16(4)25)21(18)29-23(27)17-9-7-6-8-10-17/h6-10,14,18-22,26H,3,11-13H2,1-2,4-5H3 |
InChI Key | UEZQKXQUGANOKW-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C24H32O5 |
Molecular Weight | 400.50 g/mol |
Exact Mass | 400.22497412 g/mol |
Topological Polar Surface Area (TPSA) | 72.80 Ų |
XlogP | 4.50 |
There are no found synonyms. |
![2D Structure of (6-Acetyloxy-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) benzoate 2D Structure of (6-Acetyloxy-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c74c7240-850b-11ee-a2ca-63cbb7191533.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 |
---|---|---|---|---|
CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.48% | 90.17% |
CHEMBL2581 | P07339 | Cathepsin D | 97.33% | 98.95% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.34% | 94.62% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.91% | 94.08% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.57% | 91.11% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.68% | 94.23% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.21% | 94.97% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.44% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 87.74% | 97.53% |
CHEMBL5028 | O14672 | ADAM10 | 87.38% | 97.50% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 84.85% | 91.49% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.14% | 91.19% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.53% | 95.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.04% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.94% | 97.14% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.44% | 83.00% |
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.
Heliopsis longipes |
Iva annua |
PubChem | 162927595 |
LOTUS | LTS0036345 |
wikiData | Q104994201 |