5,7,3',4'-Tetrahydroxy-8-methylisoflavan

Details

• Internal ID: 0105e2cd-3c69-4493-a808-12775526cb50
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones
• IUPAC Name: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methyl-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C16H14O6/c1-7-11(18)5-13(20)14-15(21)9(6-22-16(7)14)8-2-3-10(17)12(19)4-8/h2-5,9,17-20H,6H2,1H3
• InChI Key: BCFFUXZOSSJEAN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9057	90.57%
Caco-2	-	0.5149	51.49%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7082	70.82%
OATP2B1 inhibitior	+	0.5597	55.97%
OATP1B1 inhibitior	+	0.9427	94.27%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8126	81.26%
P-glycoprotein inhibitior	-	0.9368	93.68%
P-glycoprotein substrate	-	0.9072	90.72%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.8206	82.06%
CYP3A4 inhibition	-	0.6230	62.30%
CYP2C9 inhibition	-	0.7460	74.60%
CYP2C19 inhibition	-	0.9038	90.38%
CYP2D6 inhibition	-	0.9567	95.67%
CYP1A2 inhibition	+	0.8620	86.20%
CYP2C8 inhibition	-	0.7896	78.96%
CYP inhibitory promiscuity	+	0.6217	62.17%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6938	69.38%
Eye corrosion	-	0.9896	98.96%
Eye irritation	+	0.6143	61.43%
Skin irritation	-	0.6560	65.60%
Skin corrosion	-	0.9216	92.16%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7552	75.52%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8315	83.15%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7017	70.17%
Acute Oral Toxicity (c)	III	0.5662	56.62%
Estrogen receptor binding	+	0.7469	74.69%
Androgen receptor binding	+	0.8354	83.54%
Thyroid receptor binding	+	0.6766	67.66%
Glucocorticoid receptor binding	+	0.7512	75.12%
Aromatase binding	+	0.5900	59.00%
PPAR gamma	+	0.6480	64.80%
Honey bee toxicity	-	0.9228	92.28%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9090	90.90%

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	99.07%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.10%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	94.67%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.71%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.20%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.51%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.52%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.41%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.70%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.23%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.19%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.08%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.86%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.21%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.94%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.02%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10685744
• LOTUS: LTS0270099
• wikiData: Q77310407