5-Methoxy-6-methylflavan-7-ol

Details

• Internal ID: 4a612d4b-e105-42ae-9d3c-f0b19aa8577f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
• IUPAC Name: 5-methoxy-6-methyl-2-phenyl-3,4-dihydro-2H-chromen-7-ol
• InChI: InChI=1S/C17H18O3/c1-11-14(18)10-16-13(17(11)19-2)8-9-15(20-16)12-6-4-3-5-7-12/h3-7,10,15,18H,8-9H2,1-2H3
• InChI Key: PZRKAAPKQGONFG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₃
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 55670-26-3
• PZRKAAPKQGONFG-UHFFFAOYSA-N
• 2H-1-Benzopyran-7-ol, 3,4-dihydro-5-methoxy-6-methyl-2-phenyl-
• 5-Methoxy-6-methyl-2-phenyl-7-chromanol #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	+	0.6945	69.45%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8137	81.37%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9295	92.95%
OATP1B3 inhibitior	+	0.9854	98.54%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8139	81.39%
P-glycoprotein inhibitior	-	0.7250	72.50%
P-glycoprotein substrate	-	0.9410	94.10%
CYP3A4 substrate	+	0.5264	52.64%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	+	0.5444	54.44%
CYP3A4 inhibition	-	0.8142	81.42%
CYP2C9 inhibition	-	0.6230	62.30%
CYP2C19 inhibition	+	0.6819	68.19%
CYP2D6 inhibition	-	0.8810	88.10%
CYP1A2 inhibition	+	0.8024	80.24%
CYP2C8 inhibition	+	0.7046	70.46%
CYP inhibitory promiscuity	+	0.5782	57.82%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5726	57.26%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.6723	67.23%
Skin irritation	-	0.7219	72.19%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6938	69.38%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.6715	67.15%
skin sensitisation	-	0.8787	87.87%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8567	85.67%
Acute Oral Toxicity (c)	III	0.6720	67.20%
Estrogen receptor binding	+	0.5443	54.43%
Androgen receptor binding	-	0.5757	57.57%
Thyroid receptor binding	+	0.6823	68.23%
Glucocorticoid receptor binding	-	0.5082	50.82%
Aromatase binding	-	0.5674	56.74%
PPAR gamma	+	0.7128	71.28%
Honey bee toxicity	-	0.9604	96.04%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.3739	37.39%

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	98.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.64%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.50%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.69%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.97%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.58%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.94%	93.40%
CHEMBL2535	P11166	Glucose transporter	84.71%	98.75%
CHEMBL2581	P07339	Cathepsin D	84.59%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.99%	91.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.64%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.63%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	81.53%	91.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.98%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.10%	93.56%

Plants that contains it

• Calamus draco

Cross-Links

• PubChem: 623001
• LOTUS: LTS0246910
• wikiData: Q105217097