Agehoustin G

Details

• Internal ID: b4953c52-382f-49d5-9ff8-30a0022686f0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 5-hydroxy-6,7-dimethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one
• InChI: InChI=1S/C20H20O8/c1-23-12-8-15(25-3)14(24-2)6-10(12)13-7-11(21)18-16(28-13)9-17(26-4)20(27-5)19(18)22/h6-9,22H,1-5H3
• InChI Key: XXRUPCWFCYTCAP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₈
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.11581759 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• RefChem:110113
• 5-hydroxy-6,7-dimethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one
• 96410-44-5
• LMPK12111284

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.8823	88.23%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7745	77.45%
OATP2B1 inhibitior	-	0.8668	86.68%
OATP1B1 inhibitior	+	0.8348	83.48%
OATP1B3 inhibitior	+	0.9817	98.17%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7531	75.31%
P-glycoprotein inhibitior	+	0.8935	89.35%
P-glycoprotein substrate	-	0.6539	65.39%
CYP3A4 substrate	+	0.5469	54.69%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.5748	57.48%
CYP2C9 inhibition	-	0.8861	88.61%
CYP2C19 inhibition	+	0.5778	57.78%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.8530	85.30%
CYP2C8 inhibition	+	0.5641	56.41%
CYP inhibitory promiscuity	+	0.6103	61.03%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5716	57.16%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.6174	61.74%
Skin irritation	-	0.7150	71.50%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	-	0.5964	59.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5079	50.79%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.9504	95.04%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8373	83.73%
Acute Oral Toxicity (c)	II	0.4982	49.82%
Estrogen receptor binding	+	0.9096	90.96%
Androgen receptor binding	+	0.6260	62.60%
Thyroid receptor binding	+	0.7068	70.68%
Glucocorticoid receptor binding	+	0.7817	78.17%
Aromatase binding	+	0.7616	76.16%
PPAR gamma	+	0.7700	77.00%
Honey bee toxicity	-	0.8380	83.80%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6749	67.49%
Fish aquatic toxicity	+	0.8902	89.02%

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	97.19%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.87%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.36%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.45%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.05%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.90%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.95%	98.95%
CHEMBL3194	P02766	Transthyretin	86.35%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.76%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.01%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.61%	94.42%
CHEMBL2535	P11166	Glucose transporter	81.77%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.77%	96.77%

Plants that contains it

• Ageratum corymbosum
• Ageratum houstonianum

Cross-Links

• PubChem: 13939321
• LOTUS: LTS0104061
• wikiData: Q104401784