Apteniol F

Details

• Internal ID: 54b27d87-cbb4-45cd-adc7-5bc0cf505950
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-[4-[2-(2-carboxyethyl)phenoxy]-3-methoxyphenyl]propanoic acid
• InChI: InChI=1S/C19H20O6/c1-24-17-12-13(7-10-18(20)21)6-9-16(17)25-15-5-3-2-4-14(15)8-11-19(22)23/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21)(H,22,23)
• InChI Key: PFTZPLKUKCNQPZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₆
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.12598835 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• CHEMBL2269140

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9571	95.71%
Caco-2	-	0.6160	61.60%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9049	90.49%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.8876	88.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8383	83.83%
P-glycoprotein inhibitior	-	0.7305	73.05%
P-glycoprotein substrate	-	0.6686	66.86%
CYP3A4 substrate	+	0.5433	54.33%
CYP2C9 substrate	+	0.5641	56.41%
CYP2D6 substrate	-	0.7994	79.94%
CYP3A4 inhibition	-	0.9468	94.68%
CYP2C9 inhibition	-	0.6821	68.21%
CYP2C19 inhibition	-	0.7355	73.55%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	+	0.5435	54.35%
CYP2C8 inhibition	+	0.8253	82.53%
CYP inhibitory promiscuity	-	0.9227	92.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7611	76.11%
Carcinogenicity (trinary)	Non-required	0.7008	70.08%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9382	93.82%
Skin irritation	-	0.7645	76.45%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6497	64.97%
Micronuclear	-	0.5623	56.23%
Hepatotoxicity	-	0.5828	58.28%
skin sensitisation	-	0.9370	93.70%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8247	82.47%
Acute Oral Toxicity (c)	III	0.8179	81.79%
Estrogen receptor binding	+	0.8537	85.37%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5447	54.47%
Glucocorticoid receptor binding	+	0.8059	80.59%
Aromatase binding	+	0.6246	62.46%
PPAR gamma	+	0.5628	56.28%
Honey bee toxicity	-	0.8998	89.98%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6274	62.74%
Fish aquatic toxicity	+	0.9249	92.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1255126	O15151	Protein Mdm4	97.87%	90.20%
CHEMBL2581	P07339	Cathepsin D	97.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.95%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.36%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.67%	95.50%
CHEMBL2535	P11166	Glucose transporter	92.30%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.20%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.09%	85.14%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.05%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.99%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.15%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.25%	96.95%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.21%	100.00%

Plants that contains it

• Mesembryanthemum cordifolium

Cross-Links

• PubChem: 11653089
• LOTUS: LTS0264424
• wikiData: Q105208158