6-Hydroxykaempferol 5,6-dimethyl ether

Details

• Internal ID: 2a86b33d-ddfc-40eb-a3fc-cc19d4a931ab
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,7-dihydroxy-2-(4-hydroxyphenyl)-5,6-dimethoxychromen-4-one
• SMILES (Canonical): COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)OC
• SMILES (Isomeric): COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)OC
• InChI: InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(17(16)23-2)13(20)14(21)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3
• InChI Key: AFEOHOFUAGTTRM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.07395278 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• LMPK12112869

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9730	97.30%
Caco-2	-	0.6157	61.57%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8156	81.56%
OATP2B1 inhibitior	-	0.5556	55.56%
OATP1B1 inhibitior	+	0.8916	89.16%
OATP1B3 inhibitior	+	0.9738	97.38%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5549	55.49%
P-glycoprotein inhibitior	+	0.6650	66.50%
P-glycoprotein substrate	-	0.8040	80.40%
CYP3A4 substrate	+	0.5495	54.95%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	-	0.5571	55.71%
CYP2C9 inhibition	+	0.7766	77.66%
CYP2C19 inhibition	+	0.8962	89.62%
CYP2D6 inhibition	-	0.7334	73.34%
CYP1A2 inhibition	+	0.8679	86.79%
CYP2C8 inhibition	+	0.8733	87.33%
CYP inhibitory promiscuity	+	0.7750	77.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6135	61.35%
Eye corrosion	-	0.9782	97.82%
Eye irritation	+	0.6614	66.14%
Skin irritation	-	0.6511	65.11%
Skin corrosion	-	0.9662	96.62%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6777	67.77%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.9410	94.10%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8689	86.89%
Acute Oral Toxicity (c)	III	0.5602	56.02%
Estrogen receptor binding	+	0.8941	89.41%
Androgen receptor binding	+	0.8097	80.97%
Thyroid receptor binding	+	0.6925	69.25%
Glucocorticoid receptor binding	+	0.8333	83.33%
Aromatase binding	+	0.6453	64.53%
PPAR gamma	+	0.7889	78.89%
Honey bee toxicity	-	0.8842	88.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8898	88.98%

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	99.00%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.21%	94.00%
CHEMBL2581	P07339	Cathepsin D	93.71%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.33%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.80%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.68%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.99%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.54%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.98%	85.14%
CHEMBL3194	P02766	Transthyretin	86.42%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.26%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.78%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	83.73%	98.35%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.60%	99.23%

Plants that contains it

• Adenostoma sparsifolium

Cross-Links

• PubChem: 44259770
• LOTUS: LTS0115075
• wikiData: Q104911096