(5R)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one

Details

• Internal ID: 67421894-93c3-4db7-b8a0-d9c9d364b041
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (5R)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
• SMILES (Canonical): C1=CC(=C(C=C1CCC(CC(=O)CCC2=CC(=C(C=C2)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CC[C@H](CC(=O)CCC2=CC(=C(C=C2)O)O)O)O)O
• InChI: InChI=1S/C19H22O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14,20,22-25H,1-2,5-6,11H2/t14-/m1/s1
• InChI Key: MVIYWFBLVAFZID-CQSZACIVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 2.00

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	98.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.45%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.31%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.55%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.71%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	83.61%	94.73%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.19%	100.00%
CHEMBL2535	P11166	Glucose transporter	82.92%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.89%	100.00%

Plants that contains it

• Alnus japonica

Cross-Links

• PubChem: 44602672
• LOTUS: LTS0180576
• wikiData: Q105173069