Neoraufurane

Details

• Internal ID: c2e29b19-9419-4383-9b1f-c5247a59e583
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)benzene-1,3-diol
• InChI: InChI=1S/C20H18O5/c1-20(2)7-6-13-18(25-20)10-17-14(19(13)23-3)9-16(24-17)12-5-4-11(21)8-15(12)22/h4-10,21-22H,1-3H3
• InChI Key: LROKNLVNTRTDCU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 72.10 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.70
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• LMPK12160047

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9741	97.41%
Caco-2	+	0.7681	76.81%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7462	74.62%
OATP2B1 inhibitior	-	0.5794	57.94%
OATP1B1 inhibitior	+	0.8581	85.81%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7035	70.35%
P-glycoprotein inhibitior	+	0.6508	65.08%
P-glycoprotein substrate	+	0.5881	58.81%
CYP3A4 substrate	+	0.6257	62.57%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7174	71.74%
CYP3A4 inhibition	+	0.7824	78.24%
CYP2C9 inhibition	+	0.7892	78.92%
CYP2C19 inhibition	+	0.8170	81.70%
CYP2D6 inhibition	-	0.6305	63.05%
CYP1A2 inhibition	+	0.6304	63.04%
CYP2C8 inhibition	+	0.7881	78.81%
CYP inhibitory promiscuity	+	0.9405	94.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.6103	61.03%
Eye corrosion	-	0.9884	98.84%
Eye irritation	+	0.6144	61.44%
Skin irritation	-	0.7963	79.63%
Skin corrosion	-	0.9338	93.38%
Ames mutagenesis	-	0.5937	59.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7728	77.28%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5476	54.76%
skin sensitisation	-	0.8522	85.22%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8842	88.42%
Acute Oral Toxicity (c)	III	0.5462	54.62%
Estrogen receptor binding	+	0.9623	96.23%
Androgen receptor binding	+	0.8303	83.03%
Thyroid receptor binding	+	0.8668	86.68%
Glucocorticoid receptor binding	+	0.9192	91.92%
Aromatase binding	+	0.8302	83.02%
PPAR gamma	+	0.9057	90.57%
Honey bee toxicity	-	0.7882	78.82%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9634	96.34%

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	99.45%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	97.18%	98.35%
CHEMBL2581	P07339	Cathepsin D	93.88%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.03%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.88%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.76%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.99%	94.45%
CHEMBL2535	P11166	Glucose transporter	87.87%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	87.86%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.79%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.66%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.39%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.19%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.85%	99.17%
CHEMBL3194	P02766	Transthyretin	81.93%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.98%	89.62%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.72%	82.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44260112
• LOTUS: LTS0156992
• wikiData: Q105156242