Tomentin

Details

• Internal ID: a78b6ca7-7de3-4b14-aa67-10fc6a7f0a16
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins
• IUPAC Name: 5-hydroxy-6,7-dimethoxychromen-2-one
• SMILES (Canonical): COC1=C(C(=C2C=CC(=O)OC2=C1)O)OC
• SMILES (Isomeric): COC1=C(C(=C2C=CC(=O)OC2=C1)O)OC
• InChI: InChI=1S/C11H10O5/c1-14-8-5-7-6(3-4-9(12)16-7)10(13)11(8)15-2/h3-5,13H,1-2H3
• InChI Key: KCPNDUHAXDHRKX-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₅
• Molecular Weight: 222.19 g/mol
• Exact Mass: 222.05282342 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.50

Synonyms

• 5-HYDROXY-6,7-DIMETHOXYCHROMEN-2-ONE
• 5-hydroxy-6,7-dimethoxycoumarin
• AKOS032948656
• FS-9713

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	98.76%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.87%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.12%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.30%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.44%	94.45%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	89.07%	94.03%
CHEMBL2581	P07339	Cathepsin D	87.25%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.15%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.42%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.13%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.66%	99.23%

Plants that contains it

• Artemisia capillaris
• Artemisia monosperma

Cross-Links

• PubChem: 14059525
• LOTUS: LTS0118518
• wikiData: Q105138881