Tanavulgarol

Details

• Internal ID: 12677c17-b9fc-4317-acbd-ce23b82a12e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-(3-hydroxy-2,6-dimethyl-6-bicyclo[3.1.1]heptanyl)-4-methylpent-3-en-2-one
• SMILES (Canonical): CC1C2CC(C2(C)CC(=O)C=C(C)C)CC1O
• SMILES (Isomeric): CC1C2CC(C2(C)CC(=O)C=C(C)C)CC1O
• InChI: InChI=1S/C15H24O2/c1-9(2)5-12(16)8-15(4)11-6-13(15)10(3)14(17)7-11/h5,10-11,13-14,17H,6-8H2,1-4H3
• InChI Key: TZZOUTYFTVJIFX-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.10

Synonyms

• CHEBI:173717
• 1-(3-hydroxy-2,6-dimethyl-6-bicyclo[3.1.1]heptanyl)-4-methylpent-3-en-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.29%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.06%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.27%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	85.10%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	84.36%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.54%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.22%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.63%	100.00%

Plants that contains it

• Tanacetum vulgare

Cross-Links

• PubChem: 131752036
• LOTUS: LTS0073110
• wikiData: Q105268510