1,7-Bis(3,4-dihydroxyphenyl)heptan-3-one

Details

• Internal ID: 2be13457-d00c-4226-a1f7-f2ca74f5b4c4
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one
• SMILES (Canonical): C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)O)O)O)O
• InChI: InChI=1S/C19H22O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,21-24H,1-5,8H2
• InChI Key: UHRUXUCWHIGENP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 3.20

Synonyms

• 886226-15-9
• Muricarpone B
• SCHEMBL12659724
• ACon1_002176
• CHEBI:192667
• AKOS040762864
• Muricarpone B, >=85% (LC/MS-UV)
• NCGC00179754-01

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.57%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.29%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.97%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.56%	94.45%
CHEMBL3194	P02766	Transthyretin	84.47%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.26%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.99%	95.17%
CHEMBL4208	P20618	Proteasome component C5	82.54%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.22%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	81.03%	94.73%

Plants that contains it

• Hunteria umbellata

Cross-Links

• PubChem: 11573476
• LOTUS: LTS0101174
• wikiData: Q105024343