1''-O-methyl-8-hydroxymethyl-daidzein

Details

• Internal ID: 2ce2476b-1749-4520-87cd-34348b716707
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 7-hydroxy-3-(4-hydroxyphenyl)-8-(methoxymethyl)chromen-4-one
• InChI: InChI=1S/C17H14O5/c1-21-8-14-15(19)7-6-12-16(20)13(9-22-17(12)14)10-2-4-11(18)5-3-10/h2-7,9,18-19H,8H2,1H3
• InChI Key: XORIEHFNEUEBOJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₅
• Molecular Weight: 298.29 g/mol
• Exact Mass: 298.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	+	0.7406	74.06%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8699	86.99%
OATP2B1 inhibitior	+	0.5567	55.67%
OATP1B1 inhibitior	+	0.8937	89.37%
OATP1B3 inhibitior	+	0.8915	89.15%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6301	63.01%
P-glycoprotein inhibitior	-	0.5869	58.69%
P-glycoprotein substrate	-	0.9109	91.09%
CYP3A4 substrate	+	0.5556	55.56%
CYP2C9 substrate	-	0.8165	81.65%
CYP2D6 substrate	-	0.8027	80.27%
CYP3A4 inhibition	-	0.8052	80.52%
CYP2C9 inhibition	+	0.7406	74.06%
CYP2C19 inhibition	+	0.8458	84.58%
CYP2D6 inhibition	-	0.8322	83.22%
CYP1A2 inhibition	+	0.7383	73.83%
CYP2C8 inhibition	+	0.6784	67.84%
CYP inhibitory promiscuity	+	0.6339	63.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6439	64.39%
Eye corrosion	-	0.9789	97.89%
Eye irritation	+	0.5840	58.40%
Skin irritation	-	0.7938	79.38%
Skin corrosion	-	0.9709	97.09%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8396	83.96%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6677	66.77%
skin sensitisation	-	0.9209	92.09%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6563	65.63%
Acute Oral Toxicity (c)	III	0.6309	63.09%
Estrogen receptor binding	+	0.8027	80.27%
Androgen receptor binding	+	0.8395	83.95%
Thyroid receptor binding	+	0.5900	59.00%
Glucocorticoid receptor binding	+	0.7116	71.16%
Aromatase binding	+	0.7302	73.02%
PPAR gamma	+	0.7151	71.51%
Honey bee toxicity	-	0.8875	88.75%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9283	92.83%

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	97.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	96.98%	98.35%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.54%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.63%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.19%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.50%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.01%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.36%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.87%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.31%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.25%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.84%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.75%	91.71%
CHEMBL1907	P15144	Aminopeptidase N	82.72%	93.31%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.19%	95.53%
CHEMBL3401	O75469	Pregnane X receptor	80.69%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586577
• LOTUS: LTS0065807
• wikiData: Q77509488