Davanone D

Details

• Internal ID: 3803fbed-7cc6-47c5-b685-e585c00988d6
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
• SMILES (Canonical): CC(C1CCC(O1)(C)C=C)C(=O)CC=C(C)C
• SMILES (Isomeric): C[C@@H]([C@@H]1CC[C@](O1)(C)C=C)C(=O)CC=C(C)C
• InChI: InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12,14H,1,8-10H2,2-5H3/t12-,14+,15+/m1/s1
• InChI Key: FJKKZNIYYVEYOL-SNPRPXQTSA-N
• Popularity: 3 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): 26.30 Ų
• XlogP: 3.30

Synonyms

• 20482-11-5
• Davadone D
• (+)-Davanone D
• MEGxp0_001579
• ACon0_000084
• ACon1_001276
• DTXSID70174449
• 5-Hepten-3-one, 6-methyl-2-(tetrahydro-5-methyl-5-vinyl-2-furyl)-, (+)-
• NCGC00169508-01

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	94.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.16%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.28%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.40%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	87.08%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.16%	96.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.10%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.13%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.95%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.94%	92.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.36%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.91%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.48%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	82.46%	98.10%
CHEMBL233	P35372	Mu opioid receptor	81.71%	97.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.29%	89.05%
CHEMBL2581	P07339	Cathepsin D	81.05%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.83%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.79%	96.77%
CHEMBL236	P41143	Delta opioid receptor	80.78%	99.35%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.35%	95.71%

Plants that contains it

• Artemisia abrotanum
• Tanacetum vulgare

Cross-Links

• PubChem: 88556
• LOTUS: LTS0126907
• wikiData: Q83044529