Talaroflavone

Details

• Internal ID: d2d05f83-aacd-4e66-8d89-798b3f5b2aa9
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 5',7-dihydroxy-5-methoxy-3'-methylspiro[2-benzofuran-3,4'-cyclopent-2-ene]-1,1'-dione
• InChI: InChI=1S/C14H12O6/c1-6-3-10(16)12(17)14(6)8-4-7(19-2)5-9(15)11(8)13(18)20-14/h3-5,12,15,17H,1-2H3
• InChI Key: ISNKGHIHBITAEG-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₆
• Molecular Weight: 276.24 g/mol
• Exact Mass: 276.06338810 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL408995
• CHEBI:219045
• NCGC00381160-01
• 5',7-dihydroxy-5-methoxy-3'-methylspiro[2-benzouran-3,4'-cyclopent-2-ene]-1,1'-dione
• NCGC00381160-01_C14H12O6_Spiro[cyclopent-4-ene-1,1'(3'H)-isobenzofuran]-3,3'-dione, 2,4'-dihydroxy-6'-methoxy-5-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	-	0.5213	52.13%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7370	73.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8710	87.10%
OATP1B3 inhibitior	+	0.9250	92.50%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8262	82.62%
P-glycoprotein inhibitior	-	0.8903	89.03%
P-glycoprotein substrate	-	0.8932	89.32%
CYP3A4 substrate	+	0.5915	59.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8637	86.37%
CYP3A4 inhibition	-	0.7275	72.75%
CYP2C9 inhibition	-	0.5534	55.34%
CYP2C19 inhibition	-	0.5809	58.09%
CYP2D6 inhibition	-	0.9020	90.20%
CYP1A2 inhibition	-	0.6155	61.55%
CYP2C8 inhibition	-	0.5875	58.75%
CYP inhibitory promiscuity	+	0.5345	53.45%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Danger	0.4033	40.33%
Eye corrosion	-	0.9674	96.74%
Eye irritation	-	0.6255	62.55%
Skin irritation	-	0.6338	63.38%
Skin corrosion	-	0.9261	92.61%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8321	83.21%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.6982	69.82%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6478	64.78%
Acute Oral Toxicity (c)	III	0.4204	42.04%
Estrogen receptor binding	-	0.6704	67.04%
Androgen receptor binding	+	0.6555	65.55%
Thyroid receptor binding	-	0.6512	65.12%
Glucocorticoid receptor binding	+	0.6638	66.38%
Aromatase binding	-	0.5160	51.60%
PPAR gamma	-	0.5577	55.77%
Honey bee toxicity	-	0.8630	86.30%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9752	97.52%

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	99.36%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.04%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.63%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.27%	99.15%
CHEMBL4208	P20618	Proteasome component C5	94.19%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.29%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.24%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.53%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.24%	91.07%
CHEMBL2581	P07339	Cathepsin D	86.68%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.26%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.52%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.40%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.20%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14824655
• LOTUS: LTS0230028
• wikiData: Q104397199