Agehoustin E

Details

• Internal ID: e2c8dc21-9180-46f5-ba94-bc2b3065148d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 5-hydroxy-6,7,8-trimethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC)OC
• SMILES (Isomeric): COC1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC)OC
• InChI: InChI=1S/C21H22O9/c1-24-12-9-15(26-3)14(25-2)7-10(12)13-8-11(22)16-17(23)19(27-4)21(29-6)20(28-5)18(16)30-13/h7-9,23H,1-6H3
• InChI Key: WEZNCEOIPZBRTB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₉
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.12638228 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• CHEMBL77433
• LMPK12111502

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.8276	82.76%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7745	77.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8299	82.99%
OATP1B3 inhibitior	+	0.9817	98.17%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8095	80.95%
P-glycoprotein inhibitior	+	0.8404	84.04%
P-glycoprotein substrate	-	0.7342	73.42%
CYP3A4 substrate	+	0.5250	52.50%
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	+	0.5000	50.00%
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	-	0.6878	68.78%
Skin irritation	-	0.7150	71.50%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	-	0.5364	53.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5899	58.99%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.9504	95.04%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7310	73.10%
Acute Oral Toxicity (c)	II	0.4982	49.82%
Estrogen receptor binding	+	0.8861	88.61%
Androgen receptor binding	+	0.6534	65.34%
Thyroid receptor binding	+	0.6995	69.95%
Glucocorticoid receptor binding	+	0.7273	72.73%
Aromatase binding	+	0.7236	72.36%
PPAR gamma	+	0.7518	75.18%
Honey bee toxicity	-	0.8490	84.90%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6849	68.49%
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	96.39%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.34%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.95%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.11%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.67%	86.33%
CHEMBL3194	P02766	Transthyretin	85.04%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.59%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.94%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	82.18%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.12%	89.34%

Plants that contains it

• Ageratum houstonianum

Cross-Links

• PubChem: 13939319
• LOTUS: LTS0260911
• wikiData: Q105303709