Glyinflanin D

Details

• Internal ID: a4e8f044-5258-484d-8b49-cce0b6630248
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retro-dihydrochalcones
• IUPAC Name: 1-(2,2-dimethylchromen-6-yl)-3-(7-hydroxy-2,2-dimethylchromen-6-yl)propane-1,3-dione
• InChI: InChI=1S/C25H24O5/c1-24(2)9-7-16-11-15(5-6-22(16)29-24)19(26)13-20(27)18-12-17-8-10-25(3,4)30-23(17)14-21(18)28/h5-12,14,28H,13H2,1-4H3
• InChI Key: PHVKLPYOWVVQIN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₅
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.22
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• LMPK12120389

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9721	97.21%
Caco-2	-	0.5721	57.21%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8138	81.38%
OATP2B1 inhibitior	-	0.7180	71.80%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	+	0.9809	98.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9709	97.09%
P-glycoprotein inhibitior	+	0.6870	68.70%
P-glycoprotein substrate	-	0.6237	62.37%
CYP3A4 substrate	+	0.5088	50.88%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8132	81.32%
CYP3A4 inhibition	-	0.6152	61.52%
CYP2C9 inhibition	+	0.5346	53.46%
CYP2C19 inhibition	-	0.6885	68.85%
CYP2D6 inhibition	-	0.8591	85.91%
CYP1A2 inhibition	-	0.6539	65.39%
CYP2C8 inhibition	+	0.6482	64.82%
CYP inhibitory promiscuity	-	0.5904	59.04%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.5250	52.50%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.7713	77.13%
Skin irritation	-	0.7467	74.67%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4165	41.65%
Micronuclear	+	0.5259	52.59%
Hepatotoxicity	-	0.5955	59.55%
skin sensitisation	-	0.7537	75.37%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5133	51.33%
Acute Oral Toxicity (c)	III	0.3717	37.17%
Estrogen receptor binding	+	0.9276	92.76%
Androgen receptor binding	+	0.5267	52.67%
Thyroid receptor binding	+	0.7298	72.98%
Glucocorticoid receptor binding	+	0.7951	79.51%
Aromatase binding	+	0.7088	70.88%
PPAR gamma	+	0.8883	88.83%
Honey bee toxicity	-	0.9536	95.36%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9698	96.98%

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	95.25%	91.11%
CHEMBL4208	P20618	Proteasome component C5	95.14%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.10%	87.67%
CHEMBL2581	P07339	Cathepsin D	89.43%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.99%	99.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.29%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	85.29%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.88%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.25%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.60%	93.99%
CHEMBL221	P23219	Cyclooxygenase-1	83.46%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.85%	94.45%
CHEMBL2535	P11166	Glucose transporter	81.61%	98.75%

Plants that contains it

• Glycyrrhiza inflata

Cross-Links

• PubChem: 42607649
• LOTUS: LTS0136802
• wikiData: Q105209251