Agehoustin B

Details

• Internal ID: d7bb132c-0588-4e7f-844f-9eb0aacc62e3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 5,6,7-trimethoxy-2-(2,3,4,5-tetramethoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC)OC
• SMILES (Isomeric): COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC)OC
• InChI: InChI=1S/C22H24O9/c1-24-15-8-11(18(26-3)22(30-7)20(15)28-5)13-9-12(23)17-14(31-13)10-16(25-2)19(27-4)21(17)29-6/h8-10H,1-7H3
• InChI Key: CNWLLDUECPZGHJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₉
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.14203234 g/mol
• Topological Polar Surface Area (TPSA): 90.90 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• NSC685706
• CHEMBL1964508
• SCHEMBL22680507
• CHEBI:196399
• 5,6,7-trimethoxy-2-(2,3,4,5-tetramethoxyphenyl)chromen-4-one
• LMPK12111286
• NSC-685706
• NCI60_030817

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.8477	84.77%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7006	70.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9396	93.96%
OATP1B3 inhibitior	+	0.9919	99.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6193	61.93%
P-glycoprotein inhibitior	+	0.8864	88.64%
P-glycoprotein substrate	-	0.7022	70.22%
CYP3A4 substrate	-	0.5000	50.00%
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	-	0.6514	65.14%
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	-	0.6875	68.75%
Skin irritation	-	0.7565	75.65%
Skin corrosion	-	0.9845	98.45%
Ames mutagenesis	-	0.6164	61.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.6430	64.30%
Micronuclear	+	0.7759	77.59%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.9439	94.39%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6187	61.87%
Acute Oral Toxicity (c)	II	0.6245	62.45%
Estrogen receptor binding	+	0.8425	84.25%
Androgen receptor binding	+	0.7225	72.25%
Thyroid receptor binding	+	0.6544	65.44%
Glucocorticoid receptor binding	+	0.7297	72.97%
Aromatase binding	+	0.6900	69.00%
PPAR gamma	+	0.7165	71.65%
Honey bee toxicity	-	0.7784	77.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
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	93.08%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.97%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.20%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.02%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.37%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.58%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.82%	85.14%

Plants that contains it

• Ageratum corymbosum
• Ageratum houstonianum

Cross-Links

• PubChem: 389484
• LOTUS: LTS0014119
• wikiData: Q104401785