Suberosin

Details

• Internal ID: 8fd9a656-95a1-4f71-9c18-a1d6ac0270c5
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
• SMILES (Canonical): CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C
• SMILES (Isomeric): CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C
• InChI: InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3
• InChI Key: RSZDAYHEZSRVHS-UHFFFAOYSA-N
• Popularity: 76 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.80

Synonyms

• 581-31-7
• 7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
• Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-
• 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-
• NSC31869
• CHEMBL1928409
• CHEBI:69041
• NSC 31869
• 7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
• 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)- (9CI)
• 7-methoxy-6-prenylcoumarin
• MEGxp0_001424
• SCHEMBL6273982
• ACon1_000574
• DTXSID20206820
• RSZDAYHEZSRVHS-UHFFFAOYSA-N
• HY-N1196
• BDBM50361375
• NSC-31869
• AKOS028108564
• AC-34687
• MS-23456
• NCI60_002737
• CS-0016488
• FT-0777160
• Q27137382
• 7-Methoxy-6-(3-methyl-2-butenyl)-2H-chromen-2-one #
• 7-Methoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.93%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.81%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.56%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.96%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.59%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.07%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.23%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.40%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.48%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.79%	90.71%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.94%	94.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.86%	96.09%
CHEMBL4208	P20618	Proteasome component C5	80.55%	90.00%

Plants that contains it

• Angelica dahurica
• Citropsis articulata
• Citrus × aurantium
• Citrus japonica
• Citrus maxima
• Luvunga sarmentosa
• Naringi crenulata
• Plumbago zeylanica
• Prangos bucharica
• Prangos lipskyi
• Prangos pabularia
• Semenovia dasycarpa
• Seseli foliosum
• Toddalia asiatica
• Zanthoxylum ovalifolium

Cross-Links

• PubChem: 68486
• NPASS: NPC248429
• ChEMBL: CHEMBL1928409
• LOTUS: LTS0171880
• wikiData: Q27137382