(e)-3-Hydroxyanethole

Details

• Internal ID: e8840e8d-3e5f-48fa-b1fb-deb58e9aae40
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 5-methoxy-2-[(E)-prop-1-enyl]phenol
• InChI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(12-2)7-10(8)11/h3-7,11H,1-2H3/b4-3+
• InChI Key: FRVQIGSKNCLTTG-ONEGZZNKSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.7954	79.54%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8316	83.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8863	88.63%
OATP1B3 inhibitior	+	0.9907	99.07%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8744	87.44%
P-glycoprotein inhibitior	-	0.9687	96.87%
P-glycoprotein substrate	-	0.9399	93.99%
CYP3A4 substrate	-	0.6323	63.23%
CYP2C9 substrate	+	0.6090	60.90%
CYP2D6 substrate	-	0.6893	68.93%
CYP3A4 inhibition	-	0.8892	88.92%
CYP2C9 inhibition	-	0.9763	97.63%
CYP2C19 inhibition	-	0.6190	61.90%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	+	0.6430	64.30%
CYP2C8 inhibition	+	0.4763	47.63%
CYP inhibitory promiscuity	-	0.5356	53.56%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6473	64.73%
Carcinogenicity (trinary)	Non-required	0.6385	63.85%
Eye corrosion	+	0.7965	79.65%
Eye irritation	+	0.9923	99.23%
Skin irritation	+	0.7715	77.15%
Skin corrosion	-	0.7512	75.12%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6211	62.11%
Micronuclear	-	0.7267	72.67%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.9222	92.22%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.6137	61.37%
Acute Oral Toxicity (c)	III	0.8125	81.25%
Estrogen receptor binding	-	0.5738	57.38%
Androgen receptor binding	-	0.5904	59.04%
Thyroid receptor binding	-	0.7381	73.81%
Glucocorticoid receptor binding	-	0.8151	81.51%
Aromatase binding	-	0.8018	80.18%
PPAR gamma	-	0.7523	75.23%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.8568	85.68%

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	98.98%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.66%	95.56%
CHEMBL4208	P20618	Proteasome component C5	92.60%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	92.18%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.82%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.63%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	89.26%	93.31%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.64%	97.36%
CHEMBL3194	P02766	Transthyretin	86.96%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.55%	99.15%
CHEMBL2535	P11166	Glucose transporter	86.53%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.40%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.32%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.10%	90.24%
CHEMBL2581	P07339	Cathepsin D	83.26%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.86%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.49%	94.00%

Plants that contains it

• Pimpinella anisum

Cross-Links

• PubChem: 18539717
• LOTUS: LTS0199343
• wikiData: Q105000468