Dehydromelitensin

Details

• Internal ID: 485ee152-ca0e-4352-b805-0f5e0e13d7f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
• SMILES (Canonical): CC1(CC(C2C(C1C(=C)CO)OC(=O)C2=C)O)C=C
• SMILES (Isomeric): C[C@]1(C[C@@H]([C@@H]2[C@@H]([C@H]1C(=C)CO)OC(=O)C2=C)O)C=C
• InChI: InChI=1S/C15H20O4/c1-5-15(4)6-10(17)11-9(3)14(18)19-13(11)12(15)8(2)7-16/h5,10-13,16-17H,1-3,6-7H2,4H3/t10-,11+,12+,13-,15+/m0/s1
• InChI Key: GQBRDBUFLQZZBP-IHWVXMPCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.80

Synonyms

• MEGxp0_000584
• ACon0_000226
• ACon1_000368
• AKOS040740049
• NCGC00169143-01
• NCGC00169143-02
• BRD-K55632095-001-01-3

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	97.88%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.02%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.77%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.00%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.53%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.81%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.26%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.77%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.52%	91.07%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	80.13%	92.67%

Plants that contains it

• Centaurea aspera
• Centaurea napifolia
• Centaurea paui
• Centaurea sphaerocephala

Cross-Links

• PubChem: 10333020
• LOTUS: LTS0139525
• wikiData: Q105015297