3-(5-hydroxy-2,2-dimethylchromen-6-yl)-3,4-dihydro-2H-chromene-4,7-diol

Details

• Internal ID: 3eb64a01-9820-49d1-9d1f-11faaf329842
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
• IUPAC Name: 3-(5-hydroxy-2,2-dimethylchromen-6-yl)-3,4-dihydro-2H-chromene-4,7-diol
• InChI: InChI=1S/C20H20O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-9,15,19,21-23H,10H2,1-2H3
• InChI Key: MHOCCDOEVNWPIF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₅
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.13107373 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9744	97.44%
Caco-2	+	0.6332	63.32%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8628	86.28%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8485	84.85%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7528	75.28%
P-glycoprotein inhibitior	-	0.7639	76.39%
P-glycoprotein substrate	+	0.5792	57.92%
CYP3A4 substrate	+	0.6058	60.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6618	66.18%
CYP3A4 inhibition	-	0.7546	75.46%
CYP2C9 inhibition	+	0.7921	79.21%
CYP2C19 inhibition	+	0.8463	84.63%
CYP2D6 inhibition	-	0.8118	81.18%
CYP1A2 inhibition	+	0.6355	63.55%
CYP2C8 inhibition	+	0.6188	61.88%
CYP inhibitory promiscuity	+	0.6949	69.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.6202	62.02%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.5398	53.98%
Skin irritation	-	0.7924	79.24%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	+	0.6663	66.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.6028	60.28%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.5686	56.86%
skin sensitisation	-	0.8347	83.47%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7462	74.62%
Acute Oral Toxicity (c)	III	0.5148	51.48%
Estrogen receptor binding	+	0.8740	87.40%
Androgen receptor binding	+	0.6698	66.98%
Thyroid receptor binding	+	0.7075	70.75%
Glucocorticoid receptor binding	+	0.8485	84.85%
Aromatase binding	+	0.6851	68.51%
PPAR gamma	+	0.8003	80.03%
Honey bee toxicity	-	0.8622	86.22%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9761	97.61%

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	98.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.19%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.27%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.65%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.44%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.18%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.25%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.63%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.81%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.61%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.62%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.29%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.63%	89.62%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.41%	85.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.11%	91.19%

Plants that contains it

• Solanum lyratum

Cross-Links

• PubChem: 75214730
• LOTUS: LTS0242726
• wikiData: Q105163901