4-[(2S)-3-hydroxy-2-methylpropyl]-2-methoxyphenol

Details

• Internal ID: fd475f70-fc2b-4fe8-8d71-3f9e0e69b4de
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-[(2S)-3-hydroxy-2-methylpropyl]-2-methoxyphenol
• SMILES (Canonical): CC(CC1=CC(=C(C=C1)O)OC)CO
• SMILES (Isomeric): C[C@@H](CC1=CC(=C(C=C1)O)OC)CO
• InChI: InChI=1S/C11H16O3/c1-8(7-12)5-9-3-4-10(13)11(6-9)14-2/h3-4,6,8,12-13H,5,7H2,1-2H3/t8-/m0/s1
• InChI Key: JZUAKBZLLJDSTQ-QMMMGPOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.8354	83.54%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8791	87.91%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9289	92.89%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9442	94.42%
P-glycoprotein inhibitior	-	0.9856	98.56%
P-glycoprotein substrate	-	0.8359	83.59%
CYP3A4 substrate	-	0.6401	64.01%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	+	0.3902	39.02%
CYP3A4 inhibition	-	0.9004	90.04%
CYP2C9 inhibition	-	0.8944	89.44%
CYP2C19 inhibition	-	0.7254	72.54%
CYP2D6 inhibition	-	0.9312	93.12%
CYP1A2 inhibition	+	0.5621	56.21%
CYP2C8 inhibition	-	0.6040	60.40%
CYP inhibitory promiscuity	-	0.7975	79.75%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7893	78.93%
Carcinogenicity (trinary)	Non-required	0.6302	63.02%
Eye corrosion	-	0.7524	75.24%
Eye irritation	-	0.5918	59.18%
Skin irritation	-	0.6439	64.39%
Skin corrosion	-	0.8970	89.70%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5987	59.87%
Micronuclear	-	0.8919	89.19%
Hepatotoxicity	-	0.6946	69.46%
skin sensitisation	+	0.7003	70.03%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.8111	81.11%
Acute Oral Toxicity (c)	III	0.7454	74.54%
Estrogen receptor binding	-	0.7945	79.45%
Androgen receptor binding	-	0.7573	75.73%
Thyroid receptor binding	-	0.6915	69.15%
Glucocorticoid receptor binding	-	0.7812	78.12%
Aromatase binding	-	0.8313	83.13%
PPAR gamma	-	0.7889	78.89%
Honey bee toxicity	-	0.9594	95.94%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6049	60.49%
Fish aquatic toxicity	+	0.7639	76.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	93.16%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.37%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.74%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.36%	90.24%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.39%	99.15%
CHEMBL2535	P11166	Glucose transporter	87.51%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.94%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.38%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.29%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.94%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.23%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.60%	89.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.81%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.32%	92.62%

Plants that contains it

• Tessaria integrifolia

Cross-Links

• PubChem: 163006596
• LOTUS: LTS0233901
• wikiData: Q105137584