Propenyl Guaethol

Details

• Internal ID: d52c983e-8281-4201-8518-0c5633fca587
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 2-ethoxy-5-[(E)-prop-1-enyl]phenol
• InChI: InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+
• InChI Key: RADIRXJQODWKGQ-HWKANZROSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.23 g/mol
• Exact Mass: 178.099379685 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 94-86-0
• Propenylguaethol
• 2-Ethoxy-5-(1-propenyl)phenol
• Isosafroeugenol
• Propenyl guaethol
• 2-Ethoxy-5-propenylphenol
• 6-Ethoxy-m-anol
• Hydroxy methyl anethol
• 5-propenylguaethol
• Hydroxymethyl anethole
• 63477-41-8
• FEMA No. 2922
• Phenol, 2-ethoxy-5-propenyl-
• 1-Ethoxy-2-hydroxy-4-propenylbenzene
• Propenylguaethol [FCC]
• Propenyl guaethol [II]
• Propenylguaethol [FHFI]
• NSC 5194
• 2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol
• 2-Ethoxy-5-propenyl-phenol
• JP95W81L3F
• NSC5194
• PHENOL, 2-ETHOXY-5-(1-PROPENYL)-
• NSC-5194
• m-Anol, 6-ethoxy-
• DTXCID1027716
• DTXSID2047727
• 3-Propenyl-6-ethoxyphenol
• 1-Ethoxy-2-hydroxy-4-propenybenzene
• EINECS 202-370-0
• BRN 2259898
• AI3-25000
• PROPENYL GUAETHOL (II)
• 2-ethoxy-5-((1E)-prop-1-en-1-yl)phenol
• m-Anol,6-ethoxy-
• RefChem:869637
• trans-2-Ethoxy-5-(1-propenyl)phenol
• 2-ethoxy-5-[(E)-prop-1-enyl]phenol
• 2-ethoxy-5-(prop-1-en-1-yl)phenol
• MFCD00009283
• DTXSID7047726
• UNII-JP95W81L3F
• Propenylguaetol
• Isosafroeugenole
• Propenylguaethole
• m-Anol
• 6-ethoxy-
• VANIBON
• SCHEMBL995564
• WLN: 2U1R CQ DO2
• SCHEMBL5961685
• DTXCID4032401
• SCHEMBL29355222
• FEMA 2922
• CHEBI:173836
• Tox21_302539
• Tox21_303945
• BBL018765
• STL195347
• AKOS015838841
• 2-Ethoxy-5-(1-propenyl)phenol, 9CI
• AS-9932
• CCG-357198
• CS-W017326
• 2-Ethoxy-5-[(1E)-1-propenyl]phenol
• CAS-94-86-0
• Propenyl guaethol, >=99%, FCC, FG
• 2-ethoxy-5-[(E)-prop-1-enyl]-phenol
• NCGC00256742-01
• NCGC00357273-01
• SY050809
• (E)-2-Ethoxy-5-(prop-1-en-1-yl)phenol
• 1-Ethoxy-2-hydroxy-4-(1-propenyl)benzene
• CAS-63477-41-8
• E0804
• trans-2-Ethoxy-5-(1-propenyl)phenol, 97%
• D77808
• F951362
• InChI=1/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.9245	92.45%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8925	89.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9267	92.67%
OATP1B3 inhibitior	+	0.9705	97.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7642	76.42%
P-glycoprotein inhibitior	-	0.9882	98.82%
P-glycoprotein substrate	-	0.9169	91.69%
CYP3A4 substrate	-	0.6180	61.80%
CYP2C9 substrate	+	0.6090	60.90%
CYP2D6 substrate	-	0.6893	68.93%
CYP3A4 inhibition	-	0.7992	79.92%
CYP2C9 inhibition	-	0.7092	70.92%
CYP2C19 inhibition	+	0.5469	54.69%
CYP2D6 inhibition	-	0.8284	82.84%
CYP1A2 inhibition	+	0.8467	84.67%
CYP2C8 inhibition	+	0.4718	47.18%
CYP inhibitory promiscuity	+	0.7417	74.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7508	75.08%
Carcinogenicity (trinary)	Non-required	0.6418	64.18%
Eye corrosion	-	0.7446	74.46%
Eye irritation	+	0.9629	96.29%
Skin irritation	+	0.5531	55.31%
Skin corrosion	-	0.7630	76.30%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5837	58.37%
Micronuclear	-	0.8412	84.12%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.8731	87.31%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.7066	70.66%
Acute Oral Toxicity (c)	III	0.8822	88.22%
Estrogen receptor binding	+	0.8027	80.27%
Androgen receptor binding	+	0.6166	61.66%
Thyroid receptor binding	-	0.7099	70.99%
Glucocorticoid receptor binding	-	0.8244	82.44%
Aromatase binding	-	0.7803	78.03%
PPAR gamma	-	0.5869	58.69%
Honey bee toxicity	-	0.9261	92.61%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9302	93.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.02%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.64%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.92%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.83%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.86%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.84%	99.17%
CHEMBL3194	P02766	Transthyretin	88.28%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	87.54%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.25%	97.21%
CHEMBL4208	P20618	Proteasome component C5	84.73%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.31%	90.24%
CHEMBL2581	P07339	Cathepsin D	84.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.89%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.65%	89.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.53%	96.12%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.20%	96.95%

Plants that contains it

• Citrus limon

Cross-Links

• PubChem: 5354280
• NPASS: NPC287216