(7-Methoxy-8-(1,2-dihydroxy-3-methyl-3-butenyl))coumarin

Details

• Internal ID: d6d6b857-6a97-42bc-8e7c-48131c98f7e2
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 8-[(1S,2R)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
• SMILES (Canonical): CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
• SMILES (Isomeric): CC(=C)[C@H]([C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
• InChI: InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14+/m1/s1
• InChI Key: DKEANOQWICTXTP-KGLIPLIRSA-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: 1.60

Synonyms

• 3SF8Z2MIQD
• Minumicrolin
• 37126-91-3
• 8-[(1S,2R)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
• UNII-3SF8Z2MIQD
• (7-METHOXY-8-(1,2-DIHYDROXY-3-METHYL-3-BUTENYL))COUMARIN
• 88546-96-7
• 2H-1-BENZOPYRAN-2-ONE, 8-((1R,2S)-1,2-DIHYDROXY-3-METHYL-3-BUTENYL)-7-METHOXY-, REL-(-)-
• 2H-1-BENZOPYRAN-2-ONE, 8-(1,2-DIHYDROXY-3-METHYL-3-BUTENYL)-7-METHOXY-, (R*,S*)-(-)-
• REL-(-)-8-((1R,2S)-1,2-DIHYDROXY-3-METHYL-3-BUTEN-1-YL)-7-METHOXY-2H-1-BENZOPYRAN-2-ONE

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.00%	85.14%
CHEMBL1255126	O15151	Protein Mdm4	92.40%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.23%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.13%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.69%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.38%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.19%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.87%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.86%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.81%	86.33%
CHEMBL2535	P11166	Glucose transporter	82.11%	98.75%

Plants that contains it

• Leionema coxii
• Micromelum minutum
• Murraya caloxylon
• Murraya paniculata
• Phebalium tuberculosum
• Polygala paniculata
• Rauia resinosa
• Triphasia trifolia

Cross-Links

• PubChem: 13917407
• LOTUS: LTS0082345
• wikiData: Q104388619