6,8-Di-C-methylkaempferol 7-methyl ether

Details

• Internal ID: c58c12e4-d345-4392-9db9-2fbf72099561
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethylchromen-4-one
• SMILES (Canonical): CC1=C(C2=C(C(=C1OC)C)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O
• SMILES (Isomeric): CC1=C(C2=C(C(=C1OC)C)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O
• InChI: InChI=1S/C18H16O6/c1-8-13(20)12-14(21)15(22)18(10-4-6-11(19)7-5-10)24-17(12)9(2)16(8)23-3/h4-7,19-20,22H,1-3H3
• InChI Key: IVIKRCXZMDDEDN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL3604314
• LMPK12112588

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9711	97.11%
Caco-2	+	0.6102	61.02%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7936	79.36%
OATP2B1 inhibitior	-	0.5541	55.41%
OATP1B1 inhibitior	+	0.8591	85.91%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.4818	48.18%
P-glycoprotein substrate	-	0.8222	82.22%
CYP3A4 substrate	+	0.5398	53.98%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.7237	72.37%
CYP2C9 inhibition	-	0.6863	68.63%
CYP2C19 inhibition	+	0.6566	65.66%
CYP2D6 inhibition	-	0.8329	83.29%
CYP1A2 inhibition	+	0.8642	86.42%
CYP2C8 inhibition	+	0.7751	77.51%
CYP inhibitory promiscuity	+	0.7231	72.31%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5851	58.51%
Eye corrosion	-	0.9825	98.25%
Eye irritation	+	0.6359	63.59%
Skin irritation	-	0.7275	72.75%
Skin corrosion	-	0.9759	97.59%
Ames mutagenesis	+	0.6409	64.09%
Human Ether-a-go-go-Related Gene inhibition	-	0.7496	74.96%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.9511	95.11%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6502	65.02%
Acute Oral Toxicity (c)	III	0.4741	47.41%
Estrogen receptor binding	+	0.8542	85.42%
Androgen receptor binding	+	0.7278	72.78%
Thyroid receptor binding	+	0.6336	63.36%
Glucocorticoid receptor binding	+	0.8654	86.54%
Aromatase binding	+	0.7798	77.98%
PPAR gamma	+	0.8569	85.69%
Honey bee toxicity	-	0.8851	88.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8969	89.69%

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	97.21%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.54%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.91%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.46%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.25%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.56%	99.23%
CHEMBL242	Q92731	Estrogen receptor beta	87.72%	98.35%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.36%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.79%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.73%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.02%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	80.74%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.08%	91.71%

Plants that contains it

• Carthamus arborescens
• Cephalotaxus fortunei

Cross-Links

• PubChem: 44259569
• NPASS: NPC120301