3,6-Dimethoxy-6'',6''-dimethylpyrano[2,3:7,8]flavone

Details

• Internal ID: 8f060023-4430-4a82-aaec-5ef4a4b1c49d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: 3,6-dimethoxy-8,8-dimethyl-2-phenylpyrano[2,3-h]chromen-4-one
• InChI: InChI=1S/C22H20O5/c1-22(2)11-10-14-19-15(12-16(24-3)20(14)27-22)17(23)21(25-4)18(26-19)13-8-6-5-7-9-13/h5-12H,1-4H3
• InChI Key: HIMWSGBRGFKFJN-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₅
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.13107373 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.66
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• LMPK12111585

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.6717	67.17%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7395	73.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9524	95.24%
OATP1B3 inhibitior	+	0.9860	98.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9386	93.86%
P-glycoprotein inhibitior	+	0.9326	93.26%
P-glycoprotein substrate	-	0.6409	64.09%
CYP3A4 substrate	+	0.5906	59.06%
CYP2C9 substrate	-	0.8368	83.68%
CYP2D6 substrate	-	0.7977	79.77%
CYP3A4 inhibition	+	0.9142	91.42%
CYP2C9 inhibition	-	0.7848	78.48%
CYP2C19 inhibition	+	0.8876	88.76%
CYP2D6 inhibition	-	0.8008	80.08%
CYP1A2 inhibition	+	0.5889	58.89%
CYP2C8 inhibition	+	0.6668	66.68%
CYP inhibitory promiscuity	+	0.8122	81.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5064	50.64%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.6216	62.16%
Skin irritation	-	0.7946	79.46%
Skin corrosion	-	0.9690	96.90%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7291	72.91%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5000	50.00%
skin sensitisation	-	0.8512	85.12%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6142	61.42%
Acute Oral Toxicity (c)	III	0.4864	48.64%
Estrogen receptor binding	+	0.9201	92.01%
Androgen receptor binding	+	0.7737	77.37%
Thyroid receptor binding	+	0.7918	79.18%
Glucocorticoid receptor binding	+	0.8881	88.81%
Aromatase binding	+	0.6540	65.40%
PPAR gamma	+	0.8416	84.16%
Honey bee toxicity	-	0.7378	73.78%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9724	97.24%

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	98.96%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.13%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.38%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.19%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.91%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.41%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.46%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.21%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	86.26%	90.20%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.02%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.98%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	85.48%	93.31%
CHEMBL2535	P11166	Glucose transporter	84.85%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.88%	93.99%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.63%	94.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.56%	92.62%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.41%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14033984
• LOTUS: LTS0203621
• wikiData: Q105028914