7-[9-(3,3-Dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one

Details

• Internal ID: 383893b3-7520-4086-aa6a-47c9c908ba5a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 7-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one
• SMILES (Canonical): CC(=CCCC(=CCOC1=C(C=C2C=CC(=O)OC2=C1OC)OC)C)CCC3C(O3)(C)C
• SMILES (Isomeric): CC(=CCCC(=CCOC1=C(C=C2C=CC(=O)OC2=C1OC)OC)C)CCC3C(O3)(C)C
• InChI: InChI=1S/C26H34O6/c1-17(10-12-21-26(3,4)32-21)8-7-9-18(2)14-15-30-24-20(28-5)16-19-11-13-22(27)31-23(19)25(24)29-6/h8,11,13-14,16,21H,7,9-10,12,15H2,1-6H3
• InChI Key: SWLXITARPMBYFD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₆
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.23553880 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 5.70

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.19%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	96.24%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.88%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.18%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.73%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.41%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.96%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.42%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.33%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.56%	96.09%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	85.26%	85.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.83%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.41%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.40%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.61%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.48%	99.23%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.22%	92.08%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.58%	93.99%
CHEMBL2581	P07339	Cathepsin D	80.38%	98.95%

Plants that contains it

• Artemisia tripartita

Cross-Links

• PubChem: 159135
• LOTUS: LTS0081422
• wikiData: Q105262759