8-Desmethylkalmiatin

Details

• Internal ID: 070ea85d-1317-40ae-835f-161f7f243b0d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)-6-methylchromen-4-one
• InChI: InChI=1S/C19H18O6/c1-10-13(23-3)9-14-15(16(10)20)17(21)19(24-4)18(25-14)11-5-7-12(22-2)8-6-11/h5-9,20H,1-4H3
• InChI Key: DFXKVAVMILIIHO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₆
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11033829 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.50
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• LMPK12112695

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.7254	72.54%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7745	77.45%
OATP2B1 inhibitior	-	0.7236	72.36%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9817	98.17%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6037	60.37%
P-glycoprotein inhibitior	+	0.8676	86.76%
P-glycoprotein substrate	-	0.8104	81.04%
CYP3A4 substrate	+	0.5650	56.50%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	-	0.8410	84.10%
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	+	0.8192	81.92%
CYP inhibitory promiscuity	+	0.6103	61.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5716	57.16%
Eye corrosion	-	0.9793	97.93%
Eye irritation	+	0.5387	53.87%
Skin irritation	-	0.7150	71.50%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	-	0.5464	54.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5153	51.53%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.9504	95.04%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9145	91.45%
Acute Oral Toxicity (c)	II	0.4982	49.82%
Estrogen receptor binding	+	0.8839	88.39%
Androgen receptor binding	+	0.8823	88.23%
Thyroid receptor binding	+	0.7038	70.38%
Glucocorticoid receptor binding	+	0.8331	83.31%
Aromatase binding	+	0.7680	76.80%
PPAR gamma	+	0.9057	90.57%
Honey bee toxicity	-	0.9096	90.96%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	98.10%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.62%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.09%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.04%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.75%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.02%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.49%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.35%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.23%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.63%	94.42%
CHEMBL4208	P20618	Proteasome component C5	84.41%	90.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.58%	81.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.51%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.53%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.00%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.86%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	80.58%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	80.45%	93.31%

Plants that contains it

• Kalmia latifolia

Cross-Links

• PubChem: 44259656
• LOTUS: LTS0249804
• wikiData: Q104978380