Conyzatin

Details

• Internal ID: 672728c2-0365-4a6e-aea7-bce409b726f0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 5,7-dihydroxy-3,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)OC
• InChI: InChI=1S/C20H20O9/c1-24-12-6-9(7-13(25-2)18(12)27-4)16-20(28-5)15(23)14-10(21)8-11(22)17(26-3)19(14)29-16/h6-8,21-22H,1-5H3
• InChI Key: WFUOMXZWZFSZEM-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₉
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.11073221 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• LMPK12113277
• 5,7-dihydroxy-3,8,3',4',5'-pentamethoxyflavone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9417	94.17%
Caco-2	+	0.7613	76.13%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6343	63.43%
OATP2B1 inhibitior	-	0.7172	71.72%
OATP1B1 inhibitior	+	0.9438	94.38%
OATP1B3 inhibitior	+	0.8767	87.67%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5780	57.80%
P-glycoprotein inhibitior	+	0.7655	76.55%
P-glycoprotein substrate	-	0.8399	83.99%
CYP3A4 substrate	-	0.5223	52.23%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	+	0.6154	61.54%
CYP2C9 inhibition	-	0.7484	74.84%
CYP2C19 inhibition	+	0.5640	56.40%
CYP2D6 inhibition	-	0.7310	73.10%
CYP1A2 inhibition	+	0.8610	86.10%
CYP2C8 inhibition	+	0.5254	52.54%
CYP inhibitory promiscuity	+	0.8068	80.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6142	61.42%
Eye corrosion	-	0.9818	98.18%
Eye irritation	+	0.6267	62.67%
Skin irritation	-	0.7187	71.87%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4731	47.31%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.9352	93.52%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5349	53.49%
Acute Oral Toxicity (c)	III	0.5210	52.10%
Estrogen receptor binding	+	0.9296	92.96%
Androgen receptor binding	+	0.5976	59.76%
Thyroid receptor binding	+	0.6926	69.26%
Glucocorticoid receptor binding	+	0.8523	85.23%
Aromatase binding	+	0.7867	78.67%
PPAR gamma	+	0.7479	74.79%
Honey bee toxicity	-	0.8345	83.45%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6049	60.49%
Fish aquatic toxicity	+	0.8724	87.24%

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	97.15%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.73%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.14%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.21%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.12%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.76%	94.45%
CHEMBL4302	P08183	P-glycoprotein 1	83.88%	92.98%
CHEMBL3401	O75469	Pregnane X receptor	83.25%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.10%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.64%	99.15%
CHEMBL3194	P02766	Transthyretin	81.50%	90.71%

Plants that contains it

• Acacia pycnantha
• Afrocarpus falcatus
• Aloe vera
• Asterogyne martiana
• Baccharis magellanica
• Beilschmiedia volckii
• Berkheya zeyheri
• Beta vulgaris
• Canella winterana
• Carlina acaulis
• Chrysosplenium echinus
• Cirsium nipponicum var. incomptum
• Clausena lansium
• Daphne giraldii
• Eumorphia sericea
• Eupatorium cannabinum subsp. cannabinum
• Flemingia chappar
• Garcinia pseudoguttifera
• Gardenia aubryi
• Gutierrezia microcephala
• Ligularia lamarum
• Lippia mexicana
• Microglossa pyrrhopappa
• Narcissus obesus
• Nicotiana forsteri
• Ocotea pulchella
• Philotheca thryptomenoides
• Salvia digitaloides
• Sophora exigua
• Sophora mollis
• Sporobolus cynosuroides
• Thalictrum cultratum
• Thermopsis alpina
• Turricula parryi
• Uncaria laevigata
• Xanthium pungens

Cross-Links

• PubChem: 13916282
• NPASS: NPC43412
• LOTUS: LTS0190950
• wikiData: Q104397020