2-(2,2-Dimethylchromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one

Details

• Internal ID: e56e16b4-1708-44fd-ba12-9bf0745f2649
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: 2-(2,2-dimethylchromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3
• InChI Key: MITHUEHYZARDCT-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.28
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.5831	58.31%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8456	84.56%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8325	83.25%
OATP1B3 inhibitior	+	0.9850	98.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.7983	79.83%
P-glycoprotein inhibitior	-	0.6211	62.11%
P-glycoprotein substrate	-	0.5433	54.33%
CYP3A4 substrate	+	0.6379	63.79%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.7542	75.42%
CYP3A4 inhibition	+	0.7145	71.45%
CYP2C9 inhibition	+	0.7059	70.59%
CYP2C19 inhibition	+	0.6694	66.94%
CYP2D6 inhibition	-	0.8491	84.91%
CYP1A2 inhibition	-	0.6823	68.23%
CYP2C8 inhibition	+	0.4776	47.76%
CYP inhibitory promiscuity	-	0.5178	51.78%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.5125	51.25%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7287	72.87%
Skin corrosion	-	0.9570	95.70%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5151	51.51%
Micronuclear	+	0.6518	65.18%
Hepatotoxicity	-	0.6199	61.99%
skin sensitisation	-	0.7637	76.37%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6246	62.46%
Acute Oral Toxicity (c)	III	0.6261	62.61%
Estrogen receptor binding	+	0.8141	81.41%
Androgen receptor binding	+	0.5759	57.59%
Thyroid receptor binding	+	0.6319	63.19%
Glucocorticoid receptor binding	+	0.6351	63.51%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8074	80.74%
Honey bee toxicity	-	0.8526	85.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9370	93.70%

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	98.52%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.29%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.32%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.43%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.33%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.43%	90.00%
CHEMBL236	P41143	Delta opioid receptor	86.69%	99.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.61%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.22%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.06%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.14%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.38%	85.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.07%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.01%	90.71%

Plants that contains it

• Erythrina abyssinica

Cross-Links

• PubChem: 5089475
• LOTUS: LTS0269440
• wikiData: Q105165224