Milimorin

Details

• Internal ID: 035980fd-a780-4823-bf75-a816bc73a6b7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,5,7-trihydroxy-2-(2-hydroxy-4-methoxyphenyl)chromen-4-one
• InChI: InChI=1S/C16H12O7/c1-22-8-2-3-9(10(18)6-8)16-15(21)14(20)13-11(19)4-7(17)5-12(13)23-16/h2-6,17-19,21H,1H3
• InChI Key: FIIRWIFMLHSBSP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₇
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.05830272 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• 95065-10-4
• SCHEMBL5146598
• DTXSID50241744
• LMPK12112518

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9524	95.24%
Caco-2	-	0.8978	89.78%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6494	64.94%
OATP2B1 inhibitior	-	0.5113	51.13%
OATP1B1 inhibitior	-	0.4268	42.68%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6517	65.17%
P-glycoprotein inhibitior	-	0.7888	78.88%
P-glycoprotein substrate	-	0.7461	74.61%
CYP3A4 substrate	+	0.5800	58.00%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	+	0.7348	73.48%
CYP2C9 inhibition	+	0.7560	75.60%
CYP2C19 inhibition	+	0.8648	86.48%
CYP2D6 inhibition	-	0.6993	69.93%
CYP1A2 inhibition	+	0.9218	92.18%
CYP2C8 inhibition	+	0.8183	81.83%
CYP inhibitory promiscuity	+	0.8546	85.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.9767	97.67%
Eye irritation	+	0.8552	85.52%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8260	82.60%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7546	75.46%
Acute Oral Toxicity (c)	III	0.7362	73.62%
Estrogen receptor binding	+	0.8964	89.64%
Androgen receptor binding	+	0.8721	87.21%
Thyroid receptor binding	+	0.7324	73.24%
Glucocorticoid receptor binding	+	0.9294	92.94%
Aromatase binding	+	0.8297	82.97%
PPAR gamma	+	0.8460	84.60%
Honey bee toxicity	-	0.9177	91.77%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8321	83.21%

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	99.29%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.74%	91.49%
CHEMBL1929	P47989	Xanthine dehydrogenase	95.18%	96.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.17%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.89%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.34%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.21%	99.15%
CHEMBL4208	P20618	Proteasome component C5	92.66%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.88%	89.00%
CHEMBL3194	P02766	Transthyretin	90.26%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.83%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.53%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.14%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	85.47%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.08%	95.64%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.21%	93.65%
CHEMBL1907	P15144	Aminopeptidase N	82.50%	93.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.60%	99.23%

Plants that contains it

• Euphorbia milii

Cross-Links

• PubChem: 5491795
• LOTUS: LTS0111263
• wikiData: Q83125311