Isoartocarpesin

Details

• Internal ID: 1c948f2f-ce70-4440-89a0-2e2f898dba38
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]chromen-4-one
• SMILES (Canonical): CC(C)C=CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=C(C=C(C=C3)O)O)O
• SMILES (Isomeric): CC(C)/C=C/C1=C(C2=C(C=C1O)OC(=CC2=O)C3=C(C=C(C=C3)O)O)O
• InChI: InChI=1S/C20H18O6/c1-10(2)3-5-13-15(23)8-18-19(20(13)25)16(24)9-17(26-18)12-6-4-11(21)7-14(12)22/h3-10,21-23,25H,1-2H3/b5-3+
• InChI Key: BEALEKDGCXYWLB-HWKANZROSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₆
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.11033829 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.20

Synonyms

• CHEBI:175539
• 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]chromen-4-one
• 2',4',5,7-Tetrahydroxy-6-(3-methyl-1-butenyl)flavone
• 2',4',5,7-tetrahydroxy-6-[3-methyl-1(e)-butenyl]flavone
• 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(1E)-3-methylbut-1-en-1-yl]-4H-chromen-4-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	98.91%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.67%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.25%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.43%	89.00%
CHEMBL3194	P02766	Transthyretin	94.15%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	91.53%	98.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.56%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.62%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	88.53%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.22%	85.11%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.83%	83.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.44%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.34%	93.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.19%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.80%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.28%	91.49%

Plants that contains it

• Artocarpus altilis

Cross-Links

• PubChem: 10450773
• LOTUS: LTS0214147
• wikiData: Q76415689