Suberenol

Details

• Internal ID: 3a913f3c-c68b-46e3-9d8b-572326e09ed7
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 6-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
• SMILES (Canonical): CC(C)(C=CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O
• SMILES (Isomeric): CC(C)(/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O
• InChI: InChI=1S/C15H16O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-9,17H,1-3H3/b7-6+
• InChI Key: LNFVZUMSDAIQDQ-VOTSOKGWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.20

Synonyms

• (E)-Suberenol
• 18529-47-0
• trans-Suberenol
• 6-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
• Coumarin, 6-(3-hydroxy-3-methyl-1-butenyl)-7-methoxy-, (E)-
• 2H-1-Benzopyran-2-one, 6-(3-hydroxy-3-methyl-1-butenyl)-7-methoxy-, (E)-
• 6-[(E)-3-Hydroxy-3-methyl-1-butenyl]-7-methoxy-2H-1-benzopyran-2-one
• TT3D5CTA3P
• CHEBI:174410
• LNFVZUMSDAIQDQ-VOTSOKGWSA-N
• DTXSID701318629
• 6-(3-Hydroxy-3-methyl-1-butenyl)-7-methoxy-(E)-Coumarin
• 7-METHOXY-6-(3-METHYL-3-OXIDANYL-BUT-1-ENYL)CHROMEN-2-ONE
• 2H-1-Benzopyran-2-one, 6-(3-hydroxy-3-methyl-1-butenyl)-7-methoxy-
• 6-(3-Hydroxy-3-methyl-1-buten-1-yl)-7-methoxy-2H-1-benzopyran-2-one
• 6-[(1E)-3-Hydroxy-3-methyl-1-butenyl]-7-methoxy-2H-chromen-2-one #
• 6-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-7-methoxy-2H-chromen-2-one
• 2H-1-Benzopyran-2-one, 6-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-7-methoxy-
• 2H-1-Benzopyran-2-one, 6-[(1E)-3-hydroxy-3-methyl-1-butenyl]-7-methoxy-
• 6-[(1E)-3-Hydroxy-3-methyl-1-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one
• 38409-30-2

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	95.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.59%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.31%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.65%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.87%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.84%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.99%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.46%	80.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.75%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.81%	89.00%

Plants that contains it

• Amyris diatrypa
• Amyris elemifera
• Amyris lineata
• Citrus × aurantium
• Naringi crenulata
• Pleiospermium alatum
• Zanthoxylum ovalifolium

Cross-Links

• PubChem: 5375166
• LOTUS: LTS0188465
• wikiData: Q76305738