3-[(4-hydroxyphenyl)methyl]-5-methoxy-3,4-dihydro-2H-chromen-7-ol

Details

• Internal ID: ac14b651-dea8-4cb9-b066-a78ed496e13e
• Taxonomy: Phenylpropanoids and polyketides > Homoisoflavonoids > Homoisoflavans
• IUPAC Name: 3-[(4-hydroxyphenyl)methyl]-5-methoxy-3,4-dihydro-2H-chromen-7-ol
• InChI: InChI=1S/C17H18O4/c1-20-16-8-14(19)9-17-15(16)7-12(10-21-17)6-11-2-4-13(18)5-3-11/h2-5,8-9,12,18-19H,6-7,10H2,1H3
• InChI Key: LSLXDBBMLRLKHS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₄
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.12050905 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• HY-N10862
• CS-0637296

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9665	96.65%
Caco-2	+	0.9187	91.87%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8009	80.09%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9176	91.76%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5705	57.05%
P-glycoprotein inhibitior	+	0.5861	58.61%
P-glycoprotein substrate	-	0.5362	53.62%
CYP3A4 substrate	+	0.5333	53.33%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	+	0.5974	59.74%
CYP3A4 inhibition	-	0.6912	69.12%
CYP2C9 inhibition	+	0.6025	60.25%
CYP2C19 inhibition	+	0.8389	83.89%
CYP2D6 inhibition	-	0.7323	73.23%
CYP1A2 inhibition	+	0.8890	88.90%
CYP2C8 inhibition	+	0.8404	84.04%
CYP inhibitory promiscuity	+	0.8109	81.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8813	88.13%
Carcinogenicity (trinary)	Non-required	0.6502	65.02%
Eye corrosion	-	0.9738	97.38%
Eye irritation	+	0.8355	83.55%
Skin irritation	-	0.8037	80.37%
Skin corrosion	-	0.9731	97.31%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7163	71.63%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.6303	63.03%
skin sensitisation	-	0.8941	89.41%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5056	50.56%
Acute Oral Toxicity (c)	III	0.7571	75.71%
Estrogen receptor binding	+	0.7226	72.26%
Androgen receptor binding	+	0.7530	75.30%
Thyroid receptor binding	+	0.7190	71.90%
Glucocorticoid receptor binding	+	0.6149	61.49%
Aromatase binding	+	0.6213	62.13%
PPAR gamma	+	0.5313	53.13%
Honey bee toxicity	-	0.8525	85.25%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8166	81.66%

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	97.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.92%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.17%	95.89%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.45%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.06%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.34%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.28%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.12%	94.00%
CHEMBL2535	P11166	Glucose transporter	87.11%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.62%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.55%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.59%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.43%	92.94%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.25%	96.09%

Plants that contains it

• Dracaena cochinchinensis

Cross-Links

• PubChem: 102333224
• LOTUS: LTS0237630
• wikiData: Q105156606