Cajanol

Details

• Internal ID: 04abb5da-c8f3-45fa-9431-d0574b082ab8
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids
• IUPAC Name: 5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=CC(=C2C(=C1)OCC(C2=O)C3=C(C=C(C=C3)O)OC)O
• SMILES (Isomeric): COC1=CC(=C2C(=C1)OCC(C2=O)C3=C(C=C(C=C3)O)OC)O
• InChI: InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3
• InChI Key: RYYWWFXWFMYKJM-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₆
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.09468823 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.90

Synonyms

• 61020-70-0
• UNII-U192S21MNA
• U192S21MNA
• 2,3-DIHYDRO-5-HYDROXY-3-(4-HYDROXY-2-METHOXYPHENYL)-7-METHOXY-4H-1-BENZOPYRAN-4-ONE
• SCHEMBL571648
• DTXSID00976519
• LMPK12050499
• 5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
• XC161666
• 4',5-Dihydroxy-2',7-dimethoxyisoflavanone
• 5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7 -methoxychroman-4-one
• 5-Hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxychroman-4-one
• 5-Hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one
• 5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• 4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-5-HYDROXY-3-(4-HYDROXY-2-METHOXYPHENYL)-7-METHOXY-

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	98.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.97%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.76%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.64%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.29%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.24%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.64%	86.33%
CHEMBL2535	P11166	Glucose transporter	90.35%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.64%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.58%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.55%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.97%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.50%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.05%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.72%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.68%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	85.52%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.00%	99.17%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	83.68%	100.00%
CHEMBL240	Q12809	HERG	83.24%	89.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.06%	93.40%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.37%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.55%	92.62%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.50%	82.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.90%	97.14%

Plants that contains it

• Cajanus cajan
• Crotalaria lachnophora

Cross-Links

• PubChem: 442670
• LOTUS: LTS0076499
• wikiData: Q104393740