6-Hydroxy-7,2',4',5'-tetramethoxyisoflavone

Details

• Internal ID: 90bc1570-9ecb-4b05-9abd-0b72ad5ec064
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones
• IUPAC Name: 6-hydroxy-7-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
• InChI: InChI=1S/C19H18O7/c1-22-14-7-18(25-4)17(24-3)6-10(14)12-9-26-15-8-16(23-2)13(20)5-11(15)19(12)21/h5-9,20H,1-4H3
• InChI Key: LVONUTYSUPRVRZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₇
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.10525291 g/mol
• Topological Polar Surface Area (TPSA): 83.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• RefChem:913966
• 6-hydroxy-7,2',4',5'-tetramethoxyisoflavone
• 265975-75-5
• SCHEMBL571676

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.8832	88.32%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7745	77.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9817	98.17%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4883	48.83%
P-glycoprotein inhibitior	+	0.8479	84.79%
P-glycoprotein substrate	-	0.7896	78.96%
CYP3A4 substrate	+	0.5410	54.10%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	-	0.5748	57.48%
CYP2C9 inhibition	-	0.8861	88.61%
CYP2C19 inhibition	+	0.5778	57.78%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.8530	85.30%
CYP2C8 inhibition	-	0.7293	72.93%
CYP inhibitory promiscuity	+	0.6103	61.03%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5716	57.16%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.5316	53.16%
Skin irritation	-	0.7150	71.50%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5928	59.28%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.9504	95.04%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5941	59.41%
Acute Oral Toxicity (c)	II	0.4982	49.82%
Estrogen receptor binding	+	0.8972	89.72%
Androgen receptor binding	+	0.6480	64.80%
Thyroid receptor binding	+	0.6476	64.76%
Glucocorticoid receptor binding	+	0.7423	74.23%
Aromatase binding	+	0.6405	64.05%
PPAR gamma	+	0.6596	65.96%
Honey bee toxicity	-	0.8790	87.90%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5649	56.49%
Fish aquatic toxicity	+	0.8902	89.02%

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	98.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.54%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.45%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.41%	94.00%
CHEMBL2535	P11166	Glucose transporter	89.84%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.76%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.26%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.22%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.03%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.47%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	81.91%	94.75%

Plants that contains it

• Pterocarpus santalinus

Cross-Links

• PubChem: 15485381
• NPASS: NPC120480
• LOTUS: LTS0187640
• wikiData: Q105157957