Eriophorin B

Details

• Internal ID: a0ca23b5-351c-4eb8-ad72-7ed72b43bffb
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones
• IUPAC Name: 5-hydroxy-3-(4-hydroxy-2-methoxy-3-methylphenyl)-7-methoxychromen-4-one
• InChI: InChI=1S/C18H16O6/c1-9-13(19)5-4-11(18(9)23-3)12-8-24-15-7-10(22-2)6-14(20)16(15)17(12)21/h4-8,19-20H,1-3H3
• InChI Key: BMQVOFPPXCCAKI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL513026

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	+	0.8336	83.36%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8624	86.24%
OATP2B1 inhibitior	+	0.5615	56.15%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9655	96.55%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8327	83.27%
P-glycoprotein inhibitior	-	0.5220	52.20%
P-glycoprotein substrate	-	0.9047	90.47%
CYP3A4 substrate	+	0.5630	56.30%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.7309	73.09%
CYP2C9 inhibition	-	0.5132	51.32%
CYP2C19 inhibition	+	0.7516	75.16%
CYP2D6 inhibition	-	0.8120	81.20%
CYP1A2 inhibition	+	0.9152	91.52%
CYP2C8 inhibition	+	0.5893	58.93%
CYP inhibitory promiscuity	+	0.7741	77.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5937	59.37%
Eye corrosion	-	0.9846	98.46%
Eye irritation	+	0.7445	74.45%
Skin irritation	-	0.7476	74.76%
Skin corrosion	-	0.9821	98.21%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6600	66.00%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.9685	96.85%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5091	50.91%
Acute Oral Toxicity (c)	III	0.5234	52.34%
Estrogen receptor binding	+	0.8362	83.62%
Androgen receptor binding	+	0.8060	80.60%
Thyroid receptor binding	+	0.6777	67.77%
Glucocorticoid receptor binding	+	0.8378	83.78%
Aromatase binding	+	0.7283	72.83%
PPAR gamma	+	0.7173	71.73%
Honey bee toxicity	-	0.9228	92.28%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9231	92.31%

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	98.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.94%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.62%	99.15%
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.52%	94.00%
CHEMBL4208	P20618	Proteasome component C5	90.31%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.86%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.87%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.66%	89.00%
CHEMBL2535	P11166	Glucose transporter	88.40%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.22%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.09%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.61%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	81.04%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	80.42%	94.73%

Plants that contains it

• Eriophorum scheuchzeri

Cross-Links

• PubChem: 11461596
• LOTUS: LTS0149982
• wikiData: Q104938499