6-Hydroxy-7-methoxy-4-phenyl-3,4-dihydrochromen-2-one

Details

• Internal ID: 9563729f-bdc6-434d-8f61-718e1d1a6380
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Neoflavans
• IUPAC Name: 6-hydroxy-7-methoxy-4-phenyl-3,4-dihydrochromen-2-one
• InChI: InChI=1S/C16H14O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-7,9,11,17H,8H2,1H3
• InChI Key: PZZFRNARZSDSHQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₄
• Molecular Weight: 270.28 g/mol
• Exact Mass: 270.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 4
• 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	+	0.9798	97.98%
Caco-2	+	0.7578	75.78%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7589	75.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9176	91.76%
OATP1B3 inhibitior	+	0.9759	97.59%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5836	58.36%
P-glycoprotein inhibitior	-	0.7753	77.53%
P-glycoprotein substrate	-	0.9432	94.32%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.5975	59.75%
CYP2D6 substrate	-	0.6803	68.03%
CYP3A4 inhibition	-	0.7784	77.84%
CYP2C9 inhibition	-	0.5152	51.52%
CYP2C19 inhibition	-	0.5358	53.58%
CYP2D6 inhibition	-	0.9089	90.89%
CYP1A2 inhibition	+	0.5479	54.79%
CYP2C8 inhibition	+	0.5903	59.03%
CYP inhibitory promiscuity	-	0.6451	64.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4955	49.55%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.4829	48.29%
Skin irritation	-	0.6285	62.85%
Skin corrosion	-	0.9760	97.60%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7064	70.64%
Micronuclear	+	0.8618	86.18%
Hepatotoxicity	-	0.5321	53.21%
skin sensitisation	-	0.9399	93.99%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6308	63.08%
Acute Oral Toxicity (c)	III	0.7165	71.65%
Estrogen receptor binding	+	0.5438	54.38%
Androgen receptor binding	-	0.6595	65.95%
Thyroid receptor binding	+	0.6426	64.26%
Glucocorticoid receptor binding	+	0.8455	84.55%
Aromatase binding	+	0.7229	72.29%
PPAR gamma	+	0.7419	74.19%
Honey bee toxicity	-	0.8967	89.67%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5349	53.49%
Fish aquatic toxicity	+	0.8442	84.42%

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	98.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.30%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.13%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.44%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.15%	99.23%
CHEMBL2535	P11166	Glucose transporter	87.82%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.49%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.39%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.51%	97.09%
CHEMBL2056	P21728	Dopamine D1 receptor	80.55%	91.00%

Plants that contains it

• Dalbergia cochinchinensis

Cross-Links

• PubChem: 163047161
• LOTUS: LTS0215030
• wikiData: Q105217257