Glyinflanin G

Details

• Internal ID: 425d7bef-1932-4939-a500-602f8822f20d
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
• IUPAC Name: (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(8-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C(=CC(=C2)C=CC(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C(=CC(=C2)/C=C/C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)O)C
• InChI: InChI=1S/C25H24O5/c1-24(2)12-10-18-21(29-24)8-6-17(22(18)28)19(26)7-5-15-13-16-9-11-25(3,4)30-23(16)20(27)14-15/h5-14,27-28H,1-4H3/b7-5+
• InChI Key: JIQHAMDPLDKKBS-FNORWQNLSA-N
• Popularity: 2 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): 76.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.36
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• LMPK12120085

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	-	0.5130	51.30%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7595	75.95%
OATP2B1 inhibitior	-	0.5754	57.54%
OATP1B1 inhibitior	+	0.8949	89.49%
OATP1B3 inhibitior	+	0.9775	97.75%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9652	96.52%
P-glycoprotein inhibitior	+	0.7549	75.49%
P-glycoprotein substrate	-	0.6647	66.47%
CYP3A4 substrate	+	0.5641	56.41%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8506	85.06%
CYP3A4 inhibition	-	0.7092	70.92%
CYP2C9 inhibition	-	0.5995	59.95%
CYP2C19 inhibition	-	0.5160	51.60%
CYP2D6 inhibition	-	0.8224	82.24%
CYP1A2 inhibition	+	0.7228	72.28%
CYP2C8 inhibition	+	0.6325	63.25%
CYP inhibitory promiscuity	+	0.5419	54.19%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4950	49.50%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.6049	60.49%
Skin irritation	-	0.6780	67.80%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4470	44.70%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5936	59.36%
skin sensitisation	-	0.7133	71.33%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5787	57.87%
Acute Oral Toxicity (c)	III	0.7203	72.03%
Estrogen receptor binding	+	0.9326	93.26%
Androgen receptor binding	+	0.7708	77.08%
Thyroid receptor binding	+	0.8087	80.87%
Glucocorticoid receptor binding	+	0.8589	85.89%
Aromatase binding	+	0.7661	76.61%
PPAR gamma	+	0.8533	85.33%
Honey bee toxicity	-	0.8563	85.63%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9729	97.29%

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	98.94%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.96%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.95%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.27%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	90.52%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.59%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.53%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.17%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.87%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.81%	90.00%
CHEMBL3194	P02766	Transthyretin	83.65%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.64%	100.00%

Plants that contains it

• Glycyrrhiza glabra
• Glycyrrhiza inflata

Cross-Links

• PubChem: 15233561
• LOTUS: LTS0241667
• wikiData: Q76506576