7-Hydroxy-8-(2-hydroxy-3-methylbut-3-enyl)chromen-2-one

Details

• Internal ID: f7148a9b-7c35-4d98-b4f8-54fdd548415f
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
• IUPAC Name: 7-hydroxy-8-(2-hydroxy-3-methylbut-3-enyl)chromen-2-one
• SMILES (Canonical): CC(=C)C(CC1=C(C=CC2=C1OC(=O)C=C2)O)O
• SMILES (Isomeric): CC(=C)C(CC1=C(C=CC2=C1OC(=O)C=C2)O)O
• InChI: InChI=1S/C14H14O4/c1-8(2)12(16)7-10-11(15)5-3-9-4-6-13(17)18-14(9)10/h3-6,12,15-16H,1,7H2,2H3
• InChI Key: TTXCOFJJERKKFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.40

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
CHEMBL4040	P28482	MAP kinase ERK2	97.87%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.91%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.61%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.50%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	88.64%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.91%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.19%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.23%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.75%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.08%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.71%	96.95%

Plants that contains it

• Citrus × aurantium
• Melicope semecarpifolia
• Phellodendron amurense

Cross-Links

• PubChem: 131836751
• LOTUS: LTS0113559
• wikiData: Q105264551