Jayacanol

Details

• Internal ID: 90b0ffa6-9678-4c0d-bedc-11d33745e2ca
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
• IUPAC Name: (7R,8R)-5,7-dihydroxy-8-(2-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
• SMILES (Canonical): CC(=CCC1=C2C(=C(C3=C1OC(C(C3=O)O)C4=CC=CC=C4O)O)C=CC(O2)(C)C)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C3=C1O[C@@H]([C@H](C3=O)O)C4=CC=CC=C4O)O)C=CC(O2)(C)C)C
• InChI: InChI=1S/C25H26O6/c1-13(2)9-10-16-22-15(11-12-25(3,4)31-22)19(27)18-20(28)21(29)24(30-23(16)18)14-7-5-6-8-17(14)26/h5-9,11-12,21,24,26-27,29H,10H2,1-4H3/t21-,24+/m0/s1
• InChI Key: TTYWGXALMUZLQM-XUZZJYLKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₆
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.17293854 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 5.00

Synonyms

• 3-hydroxyminimiflorin
• CHEMBL513857
• (7R,8R)-5,7-dihydroxy-8-(2-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
• 3,5,2'-Trihydroxy-6,7-(2'',2''-dimethylcromene)-8-(3''',3'''-dimethylallyl)-dihydroflavonol
• 3,5-Dihydroxy-2-(2-hydroxy-phenyl)-8,8-dimethyl-10-(3-methyl-but-2-enyl)-2,3-dihydro-8H-pyrano[3,2-g]chromen-4-one
• InChI=1/C25H26O6/c1-13(2)9-10-16-22-15(11-12-25(3,4)31-22)19(27)18-20(28)21(29)24(30-23(16)18)14-7-5-6-8-17(14)26/h5-9,11-12,21,24,26-27,29H,10H2,1-4H3/t21-,24+/m0/s
• rel-(7R,8R)-5,7-dihydroxy-8-(2-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-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	99.45%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.25%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.75%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.40%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.47%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.23%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	92.68%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.71%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.88%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.25%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.36%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.23%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.68%	91.07%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.56%	91.38%

Plants that contains it

• Lonchocarpus atropurpureus
• Lonchocarpus oaxacensis
• Terminalia buceras

Cross-Links

• PubChem: 637111
• LOTUS: LTS0247530
• wikiData: Q105264573