(3aS,5R,8S,8aS)-3a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydroazulen-1-one
Internal ID | 5cf860c8-10f0-4c8a-9590-f7ae56d778f2 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
IUPAC Name | (3aS,5R,8S,8aS)-3a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydroazulen-1-one |
SMILES (Canonical) | CC1CCC(CC2(C1C(=O)C=C2C)O)C(=C)C |
SMILES (Isomeric) | C[C@H]1CC[C@H](C[C@@]2([C@H]1C(=O)C=C2C)O)C(=C)C |
InChI | InChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)14-13(16)7-11(4)15(14,17)8-12/h7,10,12,14,17H,1,5-6,8H2,2-4H3/t10-,12+,14+,15+/m0/s1 |
InChI Key | XBNHGYFVAHUWBF-QMGNLALYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C15H22O2 |
Molecular Weight | 234.33 g/mol |
Exact Mass | 234.161979940 g/mol |
Topological Polar Surface Area (TPSA) | 37.30 Ų |
XlogP | 2.70 |
There are no found synonyms. |
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 | 95.73% | 91.11% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.35% | 94.80% |
CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 92.55% | 86.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.32% | 100.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.02% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.81% | 99.23% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.75% | 90.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.48% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.80% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.79% | 97.25% |
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.
Jatropha integerrima |
Nicotiana tabacum |
Panax ginseng |
PubChem | 162872429 |
LOTUS | LTS0264817 |
wikiData | Q105314499 |