Distemonatin

Details

• Internal ID: 24553ab7-37ec-4558-acf6-eda0c07837c4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 5,6-dihydroxy-3,7-dimethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)OC)OC
• SMILES (Isomeric): COC1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)OC)OC
• InChI: InChI=1S/C20H20O9/c1-24-10-7-12(26-3)11(25-2)6-9(10)19-20(28-5)18(23)15-13(29-19)8-14(27-4)16(21)17(15)22/h6-8,21-22H,1-5H3
• InChI Key: OPCLJVVCCSFJQS-UHFFFAOYSA-N
• Popularity: 2 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

• LMPK12113063
• 5,6-dihydroxy-3,7,2',4',5'-pentamethoxyflavone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9464	94.64%
Caco-2	+	0.6935	69.35%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7784	77.84%
OATP2B1 inhibitior	-	0.7182	71.82%
OATP1B1 inhibitior	+	0.8723	87.23%
OATP1B3 inhibitior	+	0.9791	97.91%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7189	71.89%
P-glycoprotein inhibitior	+	0.6904	69.04%
P-glycoprotein substrate	-	0.6526	65.26%
CYP3A4 substrate	+	0.5311	53.11%
CYP2C9 substrate	-	0.6887	68.87%
CYP2D6 substrate	-	0.8370	83.70%
CYP3A4 inhibition	-	0.7900	79.00%
CYP2C9 inhibition	-	0.8973	89.73%
CYP2C19 inhibition	-	0.7079	70.79%
CYP2D6 inhibition	-	0.9069	90.69%
CYP1A2 inhibition	+	0.8325	83.25%
CYP2C8 inhibition	+	0.6737	67.37%
CYP inhibitory promiscuity	+	0.5295	52.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6022	60.22%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.6046	60.46%
Skin irritation	-	0.7279	72.79%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	+	0.5136	51.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.6540	65.40%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.9405	94.05%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8547	85.47%
Acute Oral Toxicity (c)	II	0.4732	47.32%
Estrogen receptor binding	+	0.8655	86.55%
Androgen receptor binding	+	0.6493	64.93%
Thyroid receptor binding	+	0.6394	63.94%
Glucocorticoid receptor binding	+	0.7749	77.49%
Aromatase binding	+	0.7676	76.76%
PPAR gamma	+	0.7736	77.36%
Honey bee toxicity	-	0.8454	84.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5251	52.51%
Fish aquatic toxicity	+	0.9122	91.22%

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	96.22%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.73%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.46%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.45%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.67%	99.17%
CHEMBL2535	P11166	Glucose transporter	88.01%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.00%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.91%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.25%	94.42%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.62%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.99%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	81.77%	94.73%

Plants that contains it

• Distemonanthus benthamianus

Cross-Links

• PubChem: 44259899
• LOTUS: LTS0090600
• wikiData: Q105195967