2-(1-Hydroxy-2-methylpropyl)-3,4,5-trimethoxyphenol

Details

• Internal ID: 88c3488e-e632-4ab2-a165-b9bbeef94bcd
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-(1-hydroxy-2-methylpropyl)-3,4,5-trimethoxyphenol
• SMILES (Canonical): CC(C)C(C1=C(C(=C(C=C1O)OC)OC)OC)O
• SMILES (Isomeric): CC(C)C(C1=C(C(=C(C=C1O)OC)OC)OC)O
• InChI: InChI=1S/C13H20O5/c1-7(2)11(15)10-8(14)6-9(16-3)12(17-4)13(10)18-5/h6-7,11,14-15H,1-5H3
• InChI Key: NYJQYFCFIKLPDN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₅
• Molecular Weight: 256.29 g/mol
• Exact Mass: 256.13107373 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9497	94.97%
Caco-2	+	0.6334	63.34%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7675	76.75%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9219	92.19%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8571	85.71%
P-glycoprotein inhibitior	-	0.9218	92.18%
P-glycoprotein substrate	-	0.9227	92.27%
CYP3A4 substrate	-	0.6335	63.35%
CYP2C9 substrate	-	0.5598	55.98%
CYP2D6 substrate	+	0.4090	40.90%
CYP3A4 inhibition	-	0.7295	72.95%
CYP2C9 inhibition	-	0.7490	74.90%
CYP2C19 inhibition	-	0.6964	69.64%
CYP2D6 inhibition	-	0.8823	88.23%
CYP1A2 inhibition	-	0.5974	59.74%
CYP2C8 inhibition	-	0.8408	84.08%
CYP inhibitory promiscuity	-	0.6131	61.31%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.6955	69.55%
Eye corrosion	-	0.6992	69.92%
Eye irritation	-	0.6434	64.34%
Skin irritation	-	0.6054	60.54%
Skin corrosion	-	0.7552	75.52%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4766	47.66%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.5733	57.33%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7906	79.06%
Acute Oral Toxicity (c)	III	0.7597	75.97%
Estrogen receptor binding	+	0.5407	54.07%
Androgen receptor binding	-	0.7125	71.25%
Thyroid receptor binding	+	0.7338	73.38%
Glucocorticoid receptor binding	-	0.4766	47.66%
Aromatase binding	-	0.7039	70.39%
PPAR gamma	+	0.7398	73.98%
Honey bee toxicity	-	0.9227	92.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8273	82.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.22%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.59%	96.09%
CHEMBL2535	P11166	Glucose transporter	89.24%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.62%	99.15%
CHEMBL4208	P20618	Proteasome component C5	85.52%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.15%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.96%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.67%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.14%	89.62%
CHEMBL1255126	O15151	Protein Mdm4	82.36%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.62%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.73%	95.56%

Plants that contains it

• Helichrysum drakensbergense

Cross-Links

• PubChem: 162969939
• LOTUS: LTS0146241
• wikiData: Q105187534