2-(4-Hydroxyphenyl)-6-methoxyfuro[2,3-h]chromen-4-one

Details

• Internal ID: 66882500-6186-4573-a71e-98a905d6f39f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones
• IUPAC Name: 2-(4-hydroxyphenyl)-6-methoxyfuro[2,3-h]chromen-4-one
• InChI: InChI=1S/C18H12O5/c1-21-16-8-13-14(20)9-15(10-2-4-11(19)5-3-10)23-17(13)12-6-7-22-18(12)16/h2-9,19H,1H3
• InChI Key: ZKPYLAKQVMBQSI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₂O₅
• Molecular Weight: 308.30 g/mol
• Exact Mass: 308.06847348 g/mol
• Topological Polar Surface Area (TPSA): 68.90 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	-	0.5511	55.11%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7824	78.24%
OATP2B1 inhibitior	-	0.5872	58.72%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9758	97.58%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4838	48.38%
P-glycoprotein inhibitior	+	0.6770	67.70%
P-glycoprotein substrate	-	0.8022	80.22%
CYP3A4 substrate	+	0.5420	54.20%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	+	0.8989	89.89%
CYP2C9 inhibition	+	0.8233	82.33%
CYP2C19 inhibition	+	0.9232	92.32%
CYP2D6 inhibition	+	0.7088	70.88%
CYP1A2 inhibition	+	0.8831	88.31%
CYP2C8 inhibition	+	0.7781	77.81%
CYP inhibitory promiscuity	+	0.7375	73.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Warning	0.4215	42.15%
Eye corrosion	-	0.9660	96.60%
Eye irritation	-	0.7083	70.83%
Skin irritation	-	0.6384	63.84%
Skin corrosion	-	0.9776	97.76%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6027	60.27%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.6958	69.58%
skin sensitisation	-	0.8979	89.79%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6950	69.50%
Acute Oral Toxicity (c)	III	0.8147	81.47%
Estrogen receptor binding	+	0.8918	89.18%
Androgen receptor binding	+	0.9419	94.19%
Thyroid receptor binding	-	0.5494	54.94%
Glucocorticoid receptor binding	+	0.8163	81.63%
Aromatase binding	+	0.6804	68.04%
PPAR gamma	+	0.8324	83.24%
Honey bee toxicity	-	0.7919	79.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5849	58.49%
Fish aquatic toxicity	+	0.7320	73.20%

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	97.32%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.68%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.17%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.67%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.87%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.02%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.59%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.45%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.20%	86.33%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.89%	94.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.21%	99.15%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.90%	97.28%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.27%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.04%	99.23%
CHEMBL2535	P11166	Glucose transporter	81.89%	98.75%
CHEMBL301	P24941	Cyclin-dependent kinase 2	81.00%	91.23%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.03%	96.69%

Plants that contains it

• Pongamia pinnata

Cross-Links

• PubChem: 86099837
• LOTUS: LTS0205583
• wikiData: Q105378649