Agehoustin C

Details

• Internal ID: 9db3537a-3de0-42aa-b9c0-dcc6d19bac2d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 2-(3-hydroxy-2,4,5-trimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
• SMILES (Canonical): COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)O)OC
• SMILES (Isomeric): COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)O)OC
• InChI: InChI=1S/C22H24O10/c1-25-13-8-10(16(26-2)15(24)17(13)27-3)12-9-11(23)14-18(28-4)20(29-5)22(31-7)21(30-6)19(14)32-12/h8-9,24H,1-7H3
• InChI Key: KRJLTJWSTDCFMW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₁₀
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.13694696 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• LMPK12111505

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.7865	78.65%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7745	77.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.9817	98.17%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8150	81.50%
P-glycoprotein inhibitior	+	0.7719	77.19%
P-glycoprotein substrate	-	0.7927	79.27%
CYP3A4 substrate	+	0.5170	51.70%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
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	+	0.4450	44.50%
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	-	0.6560	65.60%
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	-	0.5736	57.36%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9504	95.04%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7478	74.78%
Acute Oral Toxicity (c)	II	0.4982	49.82%
Estrogen receptor binding	+	0.8538	85.38%
Androgen receptor binding	+	0.6475	64.75%
Thyroid receptor binding	+	0.6380	63.80%
Glucocorticoid receptor binding	+	0.6625	66.25%
Aromatase binding	+	0.7026	70.26%
PPAR gamma	+	0.7816	78.16%
Honey bee toxicity	-	0.8103	81.03%
Biodegradation	-	0.8500	85.00%
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	95.43%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.56%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.30%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.36%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.10%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.25%	99.17%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	84.93%	98.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.77%	85.14%
CHEMBL3194	P02766	Transthyretin	82.31%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	80.42%	94.73%

Plants that contains it

• Ageratum houstonianum

Cross-Links

• PubChem: 13914992
• LOTUS: LTS0116180
• wikiData: Q105145048