Childinin E

Details

• Internal ID: c3cf9708-0b78-4d21-818c-d40296a1cad2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: (2-hydroxy-3-methoxy-5-methylphenyl)-(3-hydroxy-5-methoxyphenyl)methanone
• InChI: InChI=1S/C16H16O5/c1-9-4-13(16(19)14(5-9)21-3)15(18)10-6-11(17)8-12(7-10)20-2/h4-8,17,19H,1-3H3
• InChI Key: ZRBRJJKBERFWHT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₅
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	+	0.7371	73.71%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8785	87.85%
OATP2B1 inhibitior	-	0.7171	71.71%
OATP1B1 inhibitior	+	0.8865	88.65%
OATP1B3 inhibitior	+	0.8752	87.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5929	59.29%
P-glycoprotein inhibitior	-	0.5834	58.34%
P-glycoprotein substrate	-	0.9239	92.39%
CYP3A4 substrate	-	0.5282	52.82%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8031	80.31%
CYP3A4 inhibition	-	0.7800	78.00%
CYP2C9 inhibition	-	0.9209	92.09%
CYP2C19 inhibition	+	0.6266	62.66%
CYP2D6 inhibition	-	0.8562	85.62%
CYP1A2 inhibition	+	0.7623	76.23%
CYP2C8 inhibition	+	0.6540	65.40%
CYP inhibitory promiscuity	+	0.5402	54.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7454	74.54%
Carcinogenicity (trinary)	Non-required	0.6430	64.30%
Eye corrosion	-	0.9509	95.09%
Eye irritation	+	0.8827	88.27%
Skin irritation	-	0.7357	73.57%
Skin corrosion	-	0.9752	97.52%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6302	63.02%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.9132	91.32%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.4816	48.16%
Acute Oral Toxicity (c)	III	0.6395	63.95%
Estrogen receptor binding	+	0.8704	87.04%
Androgen receptor binding	+	0.5692	56.92%
Thyroid receptor binding	+	0.7903	79.03%
Glucocorticoid receptor binding	+	0.7678	76.78%
Aromatase binding	+	0.7117	71.17%
PPAR gamma	+	0.5887	58.87%
Honey bee toxicity	-	0.8475	84.75%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9647	96.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2535	P11166	Glucose transporter	93.51%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.41%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.64%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.49%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.61%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.35%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.06%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.26%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.94%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.50%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	83.39%	91.19%
CHEMBL3194	P02766	Transthyretin	83.13%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.64%	97.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590854
• LOTUS: LTS0189727
• wikiData: Q104202710