2,4-Dimethoxy-6-methyl-3-propan-2-yl-phenol

Details

• Internal ID: 90a31036-e214-496a-b24f-f1c12402ca4a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2,4-dimethoxy-6-methyl-3-propan-2-ylphenol
• SMILES (Canonical): CC1=CC(=C(C(=C1O)OC)C(C)C)OC
• SMILES (Isomeric): CC1=CC(=C(C(=C1O)OC)C(C)C)OC
• InChI: InChI=1S/C12H18O3/c1-7(2)10-9(14-4)6-8(3)11(13)12(10)15-5/h6-7,13H,1-5H3
• InChI Key: GBAZGJQCEVXICQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 135626-41-4
• Phenol, 2,4-dimethoxy-6-methyl-3-(1-methylethyl)-
• 2,4-dimethoxy-6-methyl-3-propan-2-yl-phenol
• CHEMBL456975
• DTXSID30159479

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	-	0.5323	53.23%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8921	89.21%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.8917	89.17%
OATP1B3 inhibitior	+	0.9731	97.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9158	91.58%
P-glycoprotein inhibitior	-	0.9582	95.82%
P-glycoprotein substrate	-	0.9339	93.39%
CYP3A4 substrate	-	0.6114	61.14%
CYP2C9 substrate	-	0.5126	51.26%
CYP2D6 substrate	+	0.3887	38.87%
CYP3A4 inhibition	-	0.9278	92.78%
CYP2C9 inhibition	-	0.9683	96.83%
CYP2C19 inhibition	-	0.7590	75.90%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.5888	58.88%
CYP2C8 inhibition	-	0.7645	76.45%
CYP inhibitory promiscuity	-	0.7847	78.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7650	76.50%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	+	0.6554	65.54%
Eye irritation	+	0.8887	88.87%
Skin irritation	+	0.6121	61.21%
Skin corrosion	-	0.8240	82.40%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5312	53.12%
Micronuclear	-	0.6926	69.26%
Hepatotoxicity	+	0.5351	53.51%
skin sensitisation	-	0.5876	58.76%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.6964	69.64%
Acute Oral Toxicity (c)	III	0.8685	86.85%
Estrogen receptor binding	-	0.5713	57.13%
Androgen receptor binding	-	0.6351	63.51%
Thyroid receptor binding	-	0.5876	58.76%
Glucocorticoid receptor binding	-	0.7843	78.43%
Aromatase binding	-	0.7699	76.99%
PPAR gamma	-	0.7542	75.42%
Honey bee toxicity	-	0.9491	94.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8085	80.85%

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	94.80%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.96%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.59%	97.21%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.98%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.49%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.42%	96.09%
CHEMBL4208	P20618	Proteasome component C5	84.17%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.07%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.88%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.99%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.39%	96.00%
CHEMBL2581	P07339	Cathepsin D	82.38%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.13%	99.17%

Plants that contains it

• Uvaria scheffleri

Cross-Links

• PubChem: 178272
• LOTUS: LTS0199401
• wikiData: Q83027812