Acronyculatin E

Details

• Internal ID: ca554031-ac4d-42a1-8f65-aa3428261e29
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]ethanone
• SMILES (Canonical): CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C=CC(O2)(C)C)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C=CC(O2)(C)C)C
• InChI: InChI=1S/C19H24O4/c1-11(2)7-8-14-17-13(9-10-19(4,5)23-17)16(21)15(12(3)20)18(14)22-6/h7,9-10,21H,8H2,1-6H3
• InChI Key: SNOBAAJBUYVOEZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.60

Synonyms

• CHEMBL446725

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	99.35%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.22%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.52%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.55%	85.14%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.58%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	89.38%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.29%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.55%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.62%	91.07%
CHEMBL2581	P07339	Cathepsin D	83.09%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.48%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.63%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.46%	90.17%

Plants that contains it

• Acronychia pedunculata

Cross-Links

• PubChem: 10892453
• LOTUS: LTS0128863
• wikiData: Q105256591