Phomaether C

Details

• Internal ID: dc88a572-191d-4b0d-8718-86009acdb463
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2-(3-hydroxy-5-methylphenoxy)-4,5-dimethoxy-3-methylphenol
• SMILES (Canonical): CC1=CC(=CC(=C1)OC2=C(C(=C(C=C2O)OC)OC)C)O
• SMILES (Isomeric): CC1=CC(=CC(=C1)OC2=C(C(=C(C=C2O)OC)OC)C)O
• InChI: InChI=1S/C16H18O5/c1-9-5-11(17)7-12(6-9)21-15-10(2)16(20-4)14(19-3)8-13(15)18/h5-8,17-18H,1-4H3
• InChI Key: MHHBQTUOEKKHRM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₅
• Molecular Weight: 290.31 g/mol
• Exact Mass: 290.11542367 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 2-(3-hydroxy-5-methylphenoxy)-4,5-dimethoxy-3-methylphenol
• RefChem:173248
• CHEBI:212640

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9781	97.81%
Caco-2	+	0.8465	84.65%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8254	82.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8750	87.50%
OATP1B3 inhibitior	+	0.9083	90.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6694	66.94%
P-glycoprotein inhibitior	-	0.7741	77.41%
P-glycoprotein substrate	-	0.9571	95.71%
CYP3A4 substrate	-	0.5197	51.97%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	+	0.3613	36.13%
CYP3A4 inhibition	-	0.8259	82.59%
CYP2C9 inhibition	-	0.9088	90.88%
CYP2C19 inhibition	+	0.5095	50.95%
CYP2D6 inhibition	-	0.8544	85.44%
CYP1A2 inhibition	+	0.6962	69.62%
CYP2C8 inhibition	+	0.5568	55.68%
CYP inhibitory promiscuity	+	0.6219	62.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7350	73.50%
Carcinogenicity (trinary)	Non-required	0.6025	60.25%
Eye corrosion	-	0.9625	96.25%
Eye irritation	+	0.9145	91.45%
Skin irritation	-	0.7762	77.62%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7774	77.74%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.5855	58.55%
skin sensitisation	-	0.8476	84.76%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.6141	61.41%
Acute Oral Toxicity (c)	III	0.6322	63.22%
Estrogen receptor binding	+	0.8034	80.34%
Androgen receptor binding	-	0.6141	61.41%
Thyroid receptor binding	+	0.7238	72.38%
Glucocorticoid receptor binding	+	0.6199	61.99%
Aromatase binding	+	0.6863	68.63%
PPAR gamma	+	0.6173	61.73%
Honey bee toxicity	-	0.7812	78.12%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9510	95.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.70%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.87%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.66%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.47%	99.17%
CHEMBL4208	P20618	Proteasome component C5	87.35%	90.00%
CHEMBL2535	P11166	Glucose transporter	86.95%	98.75%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.27%	92.68%
CHEMBL3194	P02766	Transthyretin	84.52%	90.71%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.30%	91.79%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.84%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590479
• LOTUS: LTS0153347
• wikiData: Q104171690