Methyl brevifolincarboxylate

Details

• Internal ID: 58d50520-ab50-4cc3-a45c-149220e3cc91
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
• SMILES (Canonical): COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
• SMILES (Isomeric): COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
• InChI: InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3
• InChI Key: JNWDNAASYHRXMG-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₈
• Molecular Weight: 306.22 g/mol
• Exact Mass: 306.03756727 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: -0.10

Synonyms

• 154702-76-8
• CHEMBL567076
• CHEBI:66711
• methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
• methyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylate
• methylbrevifolin carboxylate
• Methyl brevifolin carboxylic acid
• DTXSID20935047
• HY-N7647
• BDBM50415047
• AKOS040755436
• CS-0134956
• Q27135333
• Methyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrobenzo[d]cyclopenta[b]pyran-1-carboxylate

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	99.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.88%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.89%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.84%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.50%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.74%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	85.14%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.02%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.96%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.76%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	83.36%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	82.73%	91.19%
CHEMBL2535	P11166	Glucose transporter	80.62%	98.75%

Plants that contains it

• Erodium stephanianum
• Euphorbia humifusa
• Euphorbia maculata
• Geranium carolinianum
• Geranium thunbergii
• Geranium wilfordii
• Macaranga tanarius
• Phyllanthus niruri

Cross-Links

• PubChem: 5319518
• NPASS: NPC265862
• ChEMBL: CHEMBL567076
• LOTUS: LTS0187345
• wikiData: Q27135333