Apteniol D

Details

• Internal ID: 4d54596c-7b37-4cc3-8cf7-3ac84fca03c9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-[4-[4-(2-carboxyethyl)-2,6-dimethoxyphenoxy]-3-methoxyphenyl]propanoic acid
• SMILES (Canonical): COC1=CC(=CC(=C1OC2=C(C=C(C=C2)CCC(=O)O)OC)OC)CCC(=O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC2=C(C=C(C=C2)CCC(=O)O)OC)OC)CCC(=O)O
• InChI: InChI=1S/C21H24O8/c1-26-16-10-13(5-8-19(22)23)4-7-15(16)29-21-17(27-2)11-14(6-9-20(24)25)12-18(21)28-3/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,22,23)(H,24,25)
• InChI Key: YBOIZGBZDGKRLF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₈
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.14711772 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.54
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

• CHEMBL2269138
• 3-[4-[4-(2-carboxyethyl)-2,6-dimethoxyphenoxy]-3-methoxyphenyl]propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9546	95.46%
Caco-2	-	0.6397	63.97%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8557	85.57%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	-	0.2562	25.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9431	94.31%
P-glycoprotein inhibitior	-	0.5193	51.93%
P-glycoprotein substrate	-	0.7928	79.28%
CYP3A4 substrate	-	0.5209	52.09%
CYP2C9 substrate	+	0.5641	56.41%
CYP2D6 substrate	-	0.7994	79.94%
CYP3A4 inhibition	-	0.9142	91.42%
CYP2C9 inhibition	-	0.8342	83.42%
CYP2C19 inhibition	-	0.8391	83.91%
CYP2D6 inhibition	-	0.9015	90.15%
CYP1A2 inhibition	-	0.5203	52.03%
CYP2C8 inhibition	+	0.8340	83.40%
CYP inhibitory promiscuity	-	0.9314	93.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7711	77.11%
Carcinogenicity (trinary)	Non-required	0.7354	73.54%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.7987	79.87%
Skin irritation	-	0.8495	84.95%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5144	51.44%
Micronuclear	-	0.5582	55.82%
Hepatotoxicity	-	0.6970	69.70%
skin sensitisation	-	0.9413	94.13%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8837	88.37%
Acute Oral Toxicity (c)	III	0.6542	65.42%
Estrogen receptor binding	+	0.9305	93.05%
Androgen receptor binding	-	0.5313	53.13%
Thyroid receptor binding	+	0.7574	75.74%
Glucocorticoid receptor binding	+	0.9138	91.38%
Aromatase binding	+	0.5368	53.68%
PPAR gamma	+	0.6344	63.44%
Honey bee toxicity	-	0.9440	94.40%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7677	76.77%
Fish aquatic toxicity	+	0.9342	93.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.00%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	95.99%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.77%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.81%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.21%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.67%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.01%	85.14%
CHEMBL4208	P20618	Proteasome component C5	82.52%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.77%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.95%	96.00%

Plants that contains it

• Mesembryanthemum cordifolium

Cross-Links

• PubChem: 11545888
• LOTUS: LTS0004666
• wikiData: Q105345951