Tamaridone

Details

• Internal ID: cef34948-8c4c-40c2-a7cd-d644233d1a80
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 6-O-methylated flavonoids
• IUPAC Name: 5,7-dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one
• InChI: InChI=1S/C17H14O7/c1-22-8-3-4-9(10(18)5-8)13-6-11(19)15-14(24-13)7-12(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3
• InChI Key: UHYVAPYNGGLLQO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.07395278 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• LMPK12111287

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9440	94.40%
Caco-2	+	0.8041	80.41%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6642	66.42%
OATP2B1 inhibitior	-	0.6927	69.27%
OATP1B1 inhibitior	+	0.8595	85.95%
OATP1B3 inhibitior	+	0.9261	92.61%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7043	70.43%
P-glycoprotein inhibitior	+	0.6180	61.80%
P-glycoprotein substrate	-	0.8236	82.36%
CYP3A4 substrate	+	0.5551	55.51%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	+	0.7817	78.17%
CYP2C9 inhibition	+	0.6258	62.58%
CYP2C19 inhibition	+	0.8187	81.87%
CYP2D6 inhibition	-	0.6249	62.49%
CYP1A2 inhibition	+	0.8668	86.68%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.8459	84.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6581	65.81%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.5199	51.99%
Skin irritation	-	0.6522	65.22%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7024	70.24%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.9222	92.22%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8072	80.72%
Acute Oral Toxicity (c)	III	0.5920	59.20%
Estrogen receptor binding	+	0.9315	93.15%
Androgen receptor binding	+	0.8604	86.04%
Thyroid receptor binding	+	0.7431	74.31%
Glucocorticoid receptor binding	+	0.9113	91.13%
Aromatase binding	+	0.8074	80.74%
PPAR gamma	+	0.7931	79.31%
Honey bee toxicity	-	0.8532	85.32%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8636	86.36%

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	99.50%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.06%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.27%	99.15%
CHEMBL2581	P07339	Cathepsin D	93.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.65%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	91.18%	91.49%
CHEMBL4208	P20618	Proteasome component C5	90.24%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.42%	89.00%
CHEMBL3194	P02766	Transthyretin	89.33%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.96%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	86.15%	93.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.48%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.55%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.77%	94.42%

Plants that contains it

• Tamarix dioica

Cross-Links

• PubChem: 15345466
• LOTUS: LTS0245350
• wikiData: Q105273176