Agehoustin A

Details

• Internal ID: 9f022339-3882-41dd-a950-775bb05d2380
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 5,6,7,8-tetramethoxy-2-(2,3,4,5-tetramethoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC)OC
• SMILES (Isomeric): COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC)OC
• InChI: InChI=1S/C23H26O10/c1-25-14-9-11(16(26-2)20(29-5)17(14)27-3)13-10-12(24)15-18(28-4)21(30-6)23(32-8)22(31-7)19(15)33-13/h9-10H,1-8H3
• InChI Key: FQTCPUGUEKKPCH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₁₀
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.15259702 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• NSC685705
• CHEMBL1994389
• LMPK12111506
• NSC-685705
• NCI60_030816

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.8126	81.26%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7006	70.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9365	93.65%
OATP1B3 inhibitior	+	0.9919	99.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8097	80.97%
P-glycoprotein inhibitior	+	0.8461	84.61%
P-glycoprotein substrate	-	0.7929	79.29%
CYP3A4 substrate	-	0.5123	51.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7654	76.54%
CYP3A4 inhibition	+	0.6138	61.38%
CYP2C9 inhibition	-	0.7985	79.85%
CYP2C19 inhibition	+	0.7445	74.45%
CYP2D6 inhibition	-	0.9546	95.46%
CYP1A2 inhibition	+	0.9694	96.94%
CYP2C8 inhibition	-	0.6889	68.89%
CYP inhibitory promiscuity	+	0.8123	81.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5636	56.36%
Eye corrosion	-	0.9682	96.82%
Eye irritation	-	0.6795	67.95%
Skin irritation	-	0.7565	75.65%
Skin corrosion	-	0.9845	98.45%
Ames mutagenesis	-	0.5964	59.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4493	44.93%
Micronuclear	+	0.7759	77.59%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.9439	94.39%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4934	49.34%
Acute Oral Toxicity (c)	II	0.6245	62.45%
Estrogen receptor binding	+	0.8618	86.18%
Androgen receptor binding	+	0.6918	69.18%
Thyroid receptor binding	+	0.6364	63.64%
Glucocorticoid receptor binding	+	0.7231	72.31%
Aromatase binding	+	0.6213	62.13%
PPAR gamma	+	0.7290	72.90%
Honey bee toxicity	-	0.7284	72.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9192	91.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.32%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.53%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.84%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.14%	96.77%
CHEMBL2581	P07339	Cathepsin D	84.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.11%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.50%	99.17%
CHEMBL2535	P11166	Glucose transporter	80.56%	98.75%

Plants that contains it

• Ageratum houstonianum
• Ageratum tomentosum

Cross-Links

• PubChem: 389483
• LOTUS: LTS0265938
• wikiData: Q104999841