Tephrorianin

Details

• Internal ID: 712b5f50-d5a3-40f3-b5f7-3328628d403e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
• IUPAC Name: [(1Z)-1-(5-methoxy-4,8-dioxo-2-phenylfuro[2,3-h]chromen-9-ylidene)-2-methylpropan-2-yl] acetate
• InChI: InChI=1S/C24H20O7/c1-13(25)31-24(2,3)12-15-20-19(30-23(15)27)11-18(28-4)21-16(26)10-17(29-22(20)21)14-8-6-5-7-9-14/h5-12H,1-4H3/b15-12-
• InChI Key: SEEMOEHWVXEBAV-QINSGFPZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₀O₇
• Molecular Weight: 420.40 g/mol
• Exact Mass: 420.12090297 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.11
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• LMPK12110165

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	-	0.5278	52.78%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8060	80.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8745	87.45%
OATP1B3 inhibitior	+	0.9144	91.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8870	88.70%
P-glycoprotein inhibitior	+	0.9284	92.84%
P-glycoprotein substrate	-	0.7097	70.97%
CYP3A4 substrate	+	0.6128	61.28%
CYP2C9 substrate	-	0.8163	81.63%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	+	0.8601	86.01%
CYP2C9 inhibition	+	0.7624	76.24%
CYP2C19 inhibition	+	0.8325	83.25%
CYP2D6 inhibition	-	0.8852	88.52%
CYP1A2 inhibition	-	0.5566	55.66%
CYP2C8 inhibition	+	0.7160	71.60%
CYP inhibitory promiscuity	+	0.8942	89.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.6493	64.93%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.7720	77.20%
Skin irritation	-	0.7924	79.24%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7549	75.49%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.7896	78.96%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7208	72.08%
Acute Oral Toxicity (c)	III	0.5781	57.81%
Estrogen receptor binding	+	0.8949	89.49%
Androgen receptor binding	+	0.8968	89.68%
Thyroid receptor binding	+	0.5809	58.09%
Glucocorticoid receptor binding	+	0.8004	80.04%
Aromatase binding	-	0.5518	55.18%
PPAR gamma	+	0.6800	68.00%
Honey bee toxicity	-	0.7056	70.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9959	99.59%

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	98.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.24%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.26%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.91%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.64%	94.45%
CHEMBL240	Q12809	HERG	93.50%	89.76%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.39%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.18%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.69%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.74%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.93%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.91%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.97%	93.99%
CHEMBL5028	O14672	ADAM10	80.96%	97.50%

Plants that contains it

• Tephrosia hookeriana

Cross-Links

• PubChem: 44257637
• LOTUS: LTS0178395
• wikiData: Q76546322