6-Methoxyfuro[3,2-g]chromen-7-one

Details

• Internal ID: 570091ab-7f4f-484b-8e18-dd28e88b3412
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 6-methoxyfuro[3,2-g]chromen-7-one
• InChI: InChI=1S/C12H8O4/c1-14-11-5-8-4-7-2-3-15-9(7)6-10(8)16-12(11)13/h2-6H,1H3
• InChI Key: SQBBOVROCFXYBN-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈O₄
• Molecular Weight: 216.19 g/mol
• Exact Mass: 216.04225873 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.7833	78.33%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6697	66.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9604	96.04%
OATP1B3 inhibitior	+	0.9931	99.31%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5395	53.95%
P-glycoprotein inhibitior	-	0.8224	82.24%
P-glycoprotein substrate	-	0.8460	84.60%
CYP3A4 substrate	-	0.6073	60.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8151	81.51%
CYP3A4 inhibition	+	0.7090	70.90%
CYP2C9 inhibition	-	0.5277	52.77%
CYP2C19 inhibition	+	0.9468	94.68%
CYP2D6 inhibition	+	0.5786	57.86%
CYP1A2 inhibition	+	0.9719	97.19%
CYP2C8 inhibition	-	0.8158	81.58%
CYP inhibitory promiscuity	+	0.8006	80.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Warning	0.4310	43.10%
Eye corrosion	-	0.9445	94.45%
Eye irritation	-	0.5870	58.70%
Skin irritation	-	0.6131	61.31%
Skin corrosion	-	0.9748	97.48%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4793	47.93%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7928	79.28%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5289	52.89%
Acute Oral Toxicity (c)	III	0.6063	60.63%
Estrogen receptor binding	+	0.7292	72.92%
Androgen receptor binding	+	0.6078	60.78%
Thyroid receptor binding	-	0.6275	62.75%
Glucocorticoid receptor binding	+	0.5806	58.06%
Aromatase binding	+	0.7475	74.75%
PPAR gamma	-	0.6527	65.27%
Honey bee toxicity	-	0.8758	87.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9301	93.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.40%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.86%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.90%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.33%	96.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.51%	94.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.17%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.64%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.67%	93.65%

Plants that contains it

• Leptothyrsa sprucei

Cross-Links

• PubChem: 13187206
• LOTUS: LTS0071254
• wikiData: Q105257746