8-(2-Hydroxypropan-2-yl)-3-methoxy-2-phenylfuro[2,3-h]chromen-4-one

Details

• Internal ID: 39dec81b-9c8f-4c63-8010-0faa604299f4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones
• IUPAC Name: 8-(2-hydroxypropan-2-yl)-3-methoxy-2-phenylfuro[2,3-h]chromen-4-one
• InChI: InChI=1S/C21H18O5/c1-21(2,23)16-11-14-15(25-16)10-9-13-17(22)20(24-3)18(26-19(13)14)12-7-5-4-6-8-12/h4-11,23H,1-3H3
• InChI Key: QQVYGNPZWNKYLN-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.11542367 g/mol
• Topological Polar Surface Area (TPSA): 68.90 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.44
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	-	0.5473	54.73%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8263	82.63%
OATP2B1 inhibitior	-	0.5831	58.31%
OATP1B1 inhibitior	+	0.9451	94.51%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8108	81.08%
P-glycoprotein inhibitior	+	0.7252	72.52%
P-glycoprotein substrate	-	0.7714	77.14%
CYP3A4 substrate	+	0.5523	55.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7959	79.59%
CYP3A4 inhibition	+	0.8474	84.74%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.8233	82.33%
CYP2D6 inhibition	-	0.6685	66.85%
CYP1A2 inhibition	-	0.5705	57.05%
CYP2C8 inhibition	+	0.5506	55.06%
CYP inhibitory promiscuity	+	0.6436	64.36%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4394	43.94%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.8085	80.85%
Skin irritation	-	0.7896	78.96%
Skin corrosion	-	0.9652	96.52%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5488	54.88%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8848	88.48%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5402	54.02%
Acute Oral Toxicity (c)	III	0.5324	53.24%
Estrogen receptor binding	+	0.9175	91.75%
Androgen receptor binding	+	0.9060	90.60%
Thyroid receptor binding	+	0.7287	72.87%
Glucocorticoid receptor binding	+	0.8230	82.30%
Aromatase binding	+	0.7951	79.51%
PPAR gamma	+	0.8090	80.90%
Honey bee toxicity	-	0.8807	88.07%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9313	93.13%

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	99.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.41%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.56%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.25%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	93.38%	94.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.49%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.27%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.35%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.63%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.75%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.92%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.78%	94.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.03%	97.14%
CHEMBL2535	P11166	Glucose transporter	80.88%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.55%	95.50%

Plants that contains it

• Pongamia pinnata

Cross-Links

• PubChem: 11537588
• LOTUS: LTS0051828
• wikiData: Q105226089