4-[(1S,2S)-2-hydroxy-1-methoxypropyl]-2-methoxyphenol

Details

• Internal ID: 302c0e69-68b2-406b-b479-59d67b7cbd46
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-[(1S,2S)-2-hydroxy-1-methoxypropyl]-2-methoxyphenol
• SMILES (Canonical): CC(C(C1=CC(=C(C=C1)O)OC)OC)O
• SMILES (Isomeric): C[C@@H]([C@H](C1=CC(=C(C=C1)O)OC)OC)O
• InChI: InChI=1S/C11H16O4/c1-7(12)11(15-3)8-4-5-9(13)10(6-8)14-2/h4-7,11-13H,1-3H3/t7-,11+/m0/s1
• InChI Key: OKSMOVNEKUDAIQ-WRWORJQWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 4
• 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	+	0.9739	97.39%
Caco-2	+	0.7529	75.29%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8423	84.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9707	97.07%
P-glycoprotein inhibitior	-	0.9522	95.22%
P-glycoprotein substrate	-	0.8939	89.39%
CYP3A4 substrate	-	0.7064	70.64%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	+	0.4012	40.12%
CYP3A4 inhibition	-	0.8791	87.91%
CYP2C9 inhibition	-	0.9369	93.69%
CYP2C19 inhibition	-	0.7362	73.62%
CYP2D6 inhibition	-	0.9082	90.82%
CYP1A2 inhibition	-	0.7823	78.23%
CYP2C8 inhibition	-	0.8815	88.15%
CYP inhibitory promiscuity	-	0.7067	70.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7467	74.67%
Carcinogenicity (trinary)	Non-required	0.5841	58.41%
Eye corrosion	+	0.5000	50.00%
Eye irritation	-	0.6669	66.69%
Skin irritation	+	0.5354	53.54%
Skin corrosion	-	0.8449	84.49%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5647	56.47%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.7553	75.53%
skin sensitisation	-	0.6710	67.10%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.5581	55.81%
Acute Oral Toxicity (c)	III	0.6964	69.64%
Estrogen receptor binding	-	0.7998	79.98%
Androgen receptor binding	-	0.7671	76.71%
Thyroid receptor binding	-	0.6179	61.79%
Glucocorticoid receptor binding	-	0.8649	86.49%
Aromatase binding	-	0.7922	79.22%
PPAR gamma	-	0.5620	56.20%
Honey bee toxicity	-	0.8810	88.10%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8171	81.71%

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	97.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.83%	99.15%
CHEMBL4208	P20618	Proteasome component C5	92.02%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.39%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.27%	89.62%
CHEMBL2535	P11166	Glucose transporter	88.93%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.70%	90.24%
CHEMBL1255126	O15151	Protein Mdm4	87.87%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.02%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.72%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.61%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.83%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.67%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.17%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.12%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162944398
• LOTUS: LTS0263308
• wikiData: Q105193727