4-[(E)-3-hydroxyprop-1-enyl]-2,6-bis(trideuteriomethoxy)phenol

Details

• Internal ID: 78730de1-4bec-4e43-9538-29f7f2ab9173
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-[(E)-3-hydroxyprop-1-enyl]-2,6-bis(trideuteriomethoxy)phenol
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CCO
• SMILES (Isomeric): [2H]C([2H])([2H])OC1=CC(=CC(=C1O)OC([2H])([2H])[2H])/C=C/CO
• InChI: InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+/i1D3,2D3
• InChI Key: LZFOPEXOUVTGJS-XDMLVRQJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 216.26 g/mol
• Exact Mass: 216.12686940 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9574	95.74%
Caco-2	+	0.5303	53.03%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8060	80.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8414	84.14%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7680	76.80%
P-glycoprotein inhibitior	-	0.9167	91.67%
P-glycoprotein substrate	-	0.9214	92.14%
CYP3A4 substrate	-	0.6148	61.48%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.6970	69.70%
CYP3A4 inhibition	-	0.6153	61.53%
CYP2C9 inhibition	-	0.8162	81.62%
CYP2C19 inhibition	-	0.5687	56.87%
CYP2D6 inhibition	-	0.9159	91.59%
CYP1A2 inhibition	-	0.5245	52.45%
CYP2C8 inhibition	-	0.6885	68.85%
CYP inhibitory promiscuity	-	0.5788	57.88%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.8018	80.18%
Carcinogenicity (trinary)	Non-required	0.7382	73.82%
Eye corrosion	-	0.9091	90.91%
Eye irritation	+	0.6308	63.08%
Skin irritation	-	0.6013	60.13%
Skin corrosion	-	0.9066	90.66%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8846	88.46%
Micronuclear	-	0.7019	70.19%
Hepatotoxicity	-	0.6089	60.89%
skin sensitisation	+	0.6704	67.04%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7128	71.28%
Acute Oral Toxicity (c)	III	0.7057	70.57%
Estrogen receptor binding	+	0.6162	61.62%
Androgen receptor binding	+	0.5365	53.65%
Thyroid receptor binding	+	0.6499	64.99%
Glucocorticoid receptor binding	-	0.4845	48.45%
Aromatase binding	-	0.5769	57.69%
PPAR gamma	+	0.7317	73.17%
Honey bee toxicity	-	0.8707	87.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8001	80.01%

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	97.03%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.63%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.87%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.73%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.86%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.91%	99.17%
CHEMBL3194	P02766	Transthyretin	83.40%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.43%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	80.97%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.04%	86.92%

Plants that contains it

• Magnolia sieboldii
• Paulownia tomentosa
• Ziziphus jujuba

Cross-Links

• PubChem: 10703933
• NPASS: NPC26316