Isoeugenol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	9fab2d40-beb6-447a-808a-f774896b9ce2
Taxonomy	Benzenoids > Phenols > Methoxyphenols
IUPAC Name	2-methoxy-4-[(E)-prop-1-enyl]phenol
SMILES (Canonical)	CC=CC1=CC(=C(C=C1)O)OC
SMILES (Isomeric)	C/C=C/C1=CC(=C(C=C1)O)OC
InChI	InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
InChI Key	BJIOGJUNALELMI-ONEGZZNKSA-N
Popularity	1,637 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₂O₂
Molecular Weight	164.20 g/mol
Exact Mass	164.083729621 g/mol
Topological Polar Surface Area (TPSA)	29.50 Å²
XlogP	2.60
Atomic LogP (AlogP)	2.43
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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97-54-1

(E)-Isoeugenol

trans-Isoeugenol

2-Methoxy-4-propenylphenol

4-Propenylguaiacol

2-methoxy-4-(prop-1-en-1-yl)phenol

5932-68-3

4-Hydroxy-3-methoxy-1-propenylbenzene

Isoeugenol trans-form

trans-p-Propenylquaiacol

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8918	89.18%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7978	79.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9265	92.65%
OATP1B3 inhibitior	+	0.9842	98.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8509	85.09%
P-glycoprotein inhibitior	-	0.9866	98.66%
P-glycoprotein substrate	-	0.9605	96.05%
CYP3A4 substrate	-	0.6793	67.93%
CYP2C9 substrate	+	0.6090	60.90%
CYP2D6 substrate	-	0.6893	68.93%
CYP3A4 inhibition	-	0.8824	88.24%
CYP2C9 inhibition	-	0.9566	95.66%
CYP2C19 inhibition	-	0.6639	66.39%
CYP2D6 inhibition	-	0.9081	90.81%
CYP1A2 inhibition	-	0.5197	51.97%
CYP2C8 inhibition	+	0.5099	50.99%
CYP inhibitory promiscuity	-	0.5990	59.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7349	73.49%
Carcinogenicity (trinary)	Non-required	0.5515	55.15%
Eye corrosion	+	0.7645	76.45%
Eye irritation	+	0.9898	98.98%
Skin irritation	+	0.8572	85.72%
Skin corrosion	-	0.6213	62.13%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6245	62.45%
Micronuclear	-	0.7667	76.67%
Hepatotoxicity	-	0.5053	50.53%
skin sensitisation	+	0.9461	94.61%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.7365	73.65%
Acute Oral Toxicity (c)	III	0.8899	88.99%
Estrogen receptor binding	-	0.6637	66.37%
Androgen receptor binding	-	0.5686	56.86%
Thyroid receptor binding	-	0.7687	76.87%
Glucocorticoid receptor binding	-	0.7509	75.09%
Aromatase binding	-	0.8527	85.27%
PPAR gamma	-	0.6276	62.76%
Honey bee toxicity	-	0.9360	93.60%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.8290	82.90%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.01%	91.11%
CHEMBL3194	P02766	Transthyretin	93.41%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	92.82%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.59%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.42%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.23%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.96%	89.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.84%	90.24%
CHEMBL4208	P20618	Proteasome component C5	84.54%	90.00%
CHEMBL2535	P11166	Glucose transporter	82.90%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.35%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.65%	94.45%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.52%	98.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.