Apteniol E

Details

• Internal ID: 4fddfc74-791f-498c-ae68-fe93de0c9e4b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-[4-[4-(2-carboxyethyl)-2,6-dimethoxyphenoxy]-3,5-dimethoxyphenyl]propanoic acid
• SMILES (Canonical): COC1=CC(=CC(=C1OC2=C(C=C(C=C2OC)CCC(=O)O)OC)OC)CCC(=O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC2=C(C=C(C=C2OC)CCC(=O)O)OC)OC)CCC(=O)O
• InChI: InChI=1S/C22H26O9/c1-27-15-9-13(5-7-19(23)24)10-16(28-2)21(15)31-22-17(29-3)11-14(6-8-20(25)26)12-18(22)30-4/h9-12H,5-8H2,1-4H3,(H,23,24)(H,25,26)
• InChI Key: CEEYMFHTQRYQIS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₉
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.15768240 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.55
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

• CHEMBL2269139

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9546	95.46%
Caco-2	-	0.6338	63.38%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8557	85.57%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8856	88.56%
OATP1B3 inhibitior	-	0.2562	25.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9446	94.46%
P-glycoprotein inhibitior	+	0.5926	59.26%
P-glycoprotein substrate	-	0.9222	92.22%
CYP3A4 substrate	-	0.5884	58.84%
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	+	0.5737	57.37%
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	-	0.7301	73.01%
Skin irritation	-	0.8495	84.95%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5479	54.79%
Micronuclear	-	0.5582	55.82%
Hepatotoxicity	-	0.6220	62.20%
skin sensitisation	-	0.9413	94.13%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8281	82.81%
Acute Oral Toxicity (c)	III	0.6542	65.42%
Estrogen receptor binding	+	0.9334	93.34%
Androgen receptor binding	-	0.6192	61.92%
Thyroid receptor binding	+	0.7622	76.22%
Glucocorticoid receptor binding	+	0.8088	80.88%
Aromatase binding	+	0.5687	56.87%
PPAR gamma	+	0.6145	61.45%
Honey bee toxicity	-	0.9573	95.73%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7904	79.04%
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	96.57%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.47%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.65%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.90%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.80%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	91.45%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.98%	91.11%
CHEMBL2535	P11166	Glucose transporter	81.95%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.57%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.56%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.71%	90.00%

Plants that contains it

• Mesembryanthemum cordifolium

Cross-Links

• PubChem: 11532145
• LOTUS: LTS0032127
• wikiData: Q104955612