2,3,6-Trimethoxy-5-methylphenol

Details

• Internal ID: 10f3f9bd-d563-40f2-871e-247c70703ee3
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2,3,6-trimethoxy-5-methylphenol
• SMILES (Canonical): CC1=CC(=C(C(=C1OC)O)OC)OC
• SMILES (Isomeric): CC1=CC(=C(C(=C1OC)O)OC)OC
• InChI: InChI=1S/C10H14O4/c1-6-5-7(12-2)10(14-4)8(11)9(6)13-3/h5,11H,1-4H3
• InChI Key: XWDRGCHMRPYINH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.7082	70.82%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8262	82.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9743	97.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8194	81.94%
P-glycoprotein inhibitior	-	0.9469	94.69%
P-glycoprotein substrate	-	0.9751	97.51%
CYP3A4 substrate	-	0.6521	65.21%
CYP2C9 substrate	-	0.7529	75.29%
CYP2D6 substrate	+	0.3984	39.84%
CYP3A4 inhibition	-	0.8694	86.94%
CYP2C9 inhibition	-	0.9924	99.24%
CYP2C19 inhibition	-	0.8607	86.07%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.7735	77.35%
CYP2C8 inhibition	-	0.6161	61.61%
CYP inhibitory promiscuity	-	0.7873	78.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7550	75.50%
Carcinogenicity (trinary)	Non-required	0.6154	61.54%
Eye corrosion	+	0.5237	52.37%
Eye irritation	+	0.9587	95.87%
Skin irritation	+	0.5505	55.05%
Skin corrosion	-	0.9130	91.30%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5682	56.82%
Micronuclear	-	0.6467	64.67%
Hepatotoxicity	+	0.5190	51.90%
skin sensitisation	-	0.6669	66.69%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.8095	80.95%
Acute Oral Toxicity (c)	III	0.6473	64.73%
Estrogen receptor binding	-	0.7059	70.59%
Androgen receptor binding	-	0.8074	80.74%
Thyroid receptor binding	-	0.6687	66.87%
Glucocorticoid receptor binding	-	0.7666	76.66%
Aromatase binding	-	0.7603	76.03%
PPAR gamma	-	0.7874	78.74%
Honey bee toxicity	-	0.9672	96.72%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7813	78.13%

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	93.39%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.86%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.13%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.81%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.48%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.85%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.67%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.88%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.62%	85.14%

Plants that contains it

• Derris laxiflora

Cross-Links

• PubChem: 25157271
• LOTUS: LTS0026360
• wikiData: Q105343332