8-[(Z,3R)-3,4-dihydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one

Details

• Internal ID: bb0a1f0a-8749-464c-a633-4c7965f582ee
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 8-[(Z,3R)-3,4-dihydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
• SMILES (Canonical): CC(CO)(C=CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
• SMILES (Isomeric): C[C@](CO)(/C=C\C1=C(C=CC2=C1OC(=O)C=C2)OC)O
• InChI: InChI=1S/C15H16O5/c1-15(18,9-16)8-7-11-12(19-2)5-3-10-4-6-13(17)20-14(10)11/h3-8,16,18H,9H2,1-2H3/b8-7-/t15-/m1/s1
• InChI Key: XVVRFNCLKCYMPH-ZPIQOJFGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.20

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.72%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.39%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.76%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.58%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.45%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.55%	99.23%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.85%	98.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.26%	96.90%

Plants that contains it

• Boenninghausenia albiflora

Cross-Links

• PubChem: 163186058
• LOTUS: LTS0190727
• wikiData: Q105343211