Agehoustin D

Details

• Internal ID: 8313fefb-a341-4676-b907-14251e9412e5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 5-hydroxy-2-(3-hydroxy-2,4,5-trimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
• SMILES (Canonical): COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC)O)OC
• SMILES (Isomeric): COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC)O)OC
• InChI: InChI=1S/C21H22O10/c1-25-12-7-9(16(26-2)15(24)17(12)27-3)11-8-10(22)13-14(23)19(28-4)21(30-6)20(29-5)18(13)31-11/h7-8,23-24H,1-6H3
• InChI Key: NZPHQXJGYPDNMC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₀
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.12129689 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• CHEBI:196626
• LMPK12111504
• 5-hydroxy-2-(3-hydroxy-2,4,5-trimethoxyphenyl)-6,7,8-trimethoxychromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9711	97.11%
Caco-2	+	0.7476	74.76%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7936	79.36%
OATP2B1 inhibitior	-	0.7196	71.96%
OATP1B1 inhibitior	+	0.8829	88.29%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7629	76.29%
P-glycoprotein inhibitior	+	0.6856	68.56%
P-glycoprotein substrate	-	0.7614	76.14%
CYP3A4 substrate	+	0.5271	52.71%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.7237	72.37%
CYP2C9 inhibition	-	0.6863	68.63%
CYP2C19 inhibition	+	0.6566	65.66%
CYP2D6 inhibition	-	0.8329	83.29%
CYP1A2 inhibition	+	0.8642	86.42%
CYP2C8 inhibition	+	0.5168	51.68%
CYP inhibitory promiscuity	+	0.7231	72.31%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5851	58.51%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.6421	64.21%
Skin irritation	-	0.7275	72.75%
Skin corrosion	-	0.9759	97.59%
Ames mutagenesis	-	0.5664	56.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5913	59.13%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.9511	95.11%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7177	71.77%
Acute Oral Toxicity (c)	III	0.4741	47.41%
Estrogen receptor binding	+	0.8600	86.00%
Androgen receptor binding	+	0.6154	61.54%
Thyroid receptor binding	+	0.6329	63.29%
Glucocorticoid receptor binding	+	0.7051	70.51%
Aromatase binding	+	0.7155	71.55%
PPAR gamma	+	0.7281	72.81%
Honey bee toxicity	-	0.8172	81.72%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6849	68.49%
Fish aquatic toxicity	+	0.8969	89.69%

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	96.68%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.56%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.93%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.71%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.53%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.25%	99.17%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.25%	98.11%
CHEMBL3194	P02766	Transthyretin	84.89%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	81.10%	94.73%

Plants that contains it

• Ageratum houstonianum

Cross-Links

• PubChem: 13914993
• LOTUS: LTS0038571
• wikiData: Q105188364