2,7-dimethoxy-4-phenyl-2H-chromen-6-ol

Details

• Internal ID: 00ecfeff-601c-4471-ab6b-f9c94f551e93
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Neoflavenes
• IUPAC Name: 2,7-dimethoxy-4-phenyl-2H-chromen-6-ol
• InChI: InChI=1S/C17H16O4/c1-19-16-10-15-13(8-14(16)18)12(9-17(20-2)21-15)11-6-4-3-5-7-11/h3-10,17-18H,1-2H3
• InChI Key: VZJNHZOATNJTHF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₄
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.10485899 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 4
• 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	+	0.9815	98.15%
Caco-2	+	0.8648	86.48%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6365	63.65%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8820	88.20%
OATP1B3 inhibitior	+	0.9707	97.07%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6776	67.76%
P-glycoprotein inhibitior	-	0.5337	53.37%
P-glycoprotein substrate	-	0.8756	87.56%
CYP3A4 substrate	+	0.5186	51.86%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.6927	69.27%
CYP3A4 inhibition	-	0.5135	51.35%
CYP2C9 inhibition	+	0.5175	51.75%
CYP2C19 inhibition	+	0.9048	90.48%
CYP2D6 inhibition	-	0.8265	82.65%
CYP1A2 inhibition	-	0.5484	54.84%
CYP2C8 inhibition	+	0.6838	68.38%
CYP inhibitory promiscuity	+	0.8843	88.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4623	46.23%
Eye corrosion	-	0.9867	98.67%
Eye irritation	+	0.5245	52.45%
Skin irritation	-	0.7004	70.04%
Skin corrosion	-	0.9719	97.19%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4948	49.48%
Micronuclear	+	0.8559	85.59%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8378	83.78%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7352	73.52%
Acute Oral Toxicity (c)	II	0.4419	44.19%
Estrogen receptor binding	+	0.9291	92.91%
Androgen receptor binding	+	0.6991	69.91%
Thyroid receptor binding	+	0.8040	80.40%
Glucocorticoid receptor binding	+	0.8956	89.56%
Aromatase binding	+	0.8258	82.58%
PPAR gamma	+	0.7333	73.33%
Honey bee toxicity	-	0.8278	82.78%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6651	66.51%
Fish aquatic toxicity	+	0.9743	97.43%

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	97.43%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.26%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.26%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.49%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.22%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.74%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.20%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.32%	95.50%
CHEMBL1907	P15144	Aminopeptidase N	81.48%	93.31%
CHEMBL1255126	O15151	Protein Mdm4	81.45%	90.20%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.68%	99.23%

Plants that contains it

• Dalbergia cochinchinensis

Cross-Links

• PubChem: 10564980
• LOTUS: LTS0204010
• wikiData: Q105299802