Guaicylglycerol

Details

• Internal ID: 625fa2b1-1c6d-4f03-b7ab-0e9de56c6f83
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)propane-1,3-diol
• SMILES (Canonical): COC1=C(C=CC(=C1)C(C(CO)CO)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C(C(CO)CO)O)O
• InChI: InChI=1S/C11H16O5/c1-16-10-4-7(2-3-9(10)14)11(15)8(5-12)6-13/h2-4,8,11-15H,5-6H2,1H3
• InChI Key: SKRUGJGVXQATKU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₅
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.09977361 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): 0.03
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• CHEMBL573104

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9029	90.29%
Caco-2	-	0.6565	65.65%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7031	70.31%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9019	90.19%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9371	93.71%
P-glycoprotein inhibitior	-	0.9629	96.29%
P-glycoprotein substrate	-	0.8445	84.45%
CYP3A4 substrate	-	0.6854	68.54%
CYP2C9 substrate	-	0.7786	77.86%
CYP2D6 substrate	+	0.3720	37.20%
CYP3A4 inhibition	-	0.8972	89.72%
CYP2C9 inhibition	-	0.8603	86.03%
CYP2C19 inhibition	-	0.8889	88.89%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	-	0.6276	62.76%
CYP2C8 inhibition	-	0.8566	85.66%
CYP inhibitory promiscuity	-	0.7186	71.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8363	83.63%
Carcinogenicity (trinary)	Non-required	0.6891	68.91%
Eye corrosion	-	0.9377	93.77%
Eye irritation	-	0.6402	64.02%
Skin irritation	-	0.6171	61.71%
Skin corrosion	-	0.9118	91.18%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6928	69.28%
Micronuclear	-	0.7419	74.19%
Hepatotoxicity	-	0.7172	71.72%
skin sensitisation	+	0.6026	60.26%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8344	83.44%
Acute Oral Toxicity (c)	III	0.8130	81.30%
Estrogen receptor binding	-	0.6133	61.33%
Androgen receptor binding	-	0.6425	64.25%
Thyroid receptor binding	+	0.5585	55.85%
Glucocorticoid receptor binding	+	0.5947	59.47%
Aromatase binding	-	0.8684	86.84%
PPAR gamma	-	0.7059	70.59%
Honey bee toxicity	-	0.9297	92.97%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.5410	54.10%

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	96.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	90.57%	90.20%
CHEMBL2581	P07339	Cathepsin D	90.53%	98.95%
CHEMBL4208	P20618	Proteasome component C5	89.98%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.45%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.18%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.58%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.42%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.38%	90.24%
CHEMBL2535	P11166	Glucose transporter	86.14%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.49%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.99%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.94%	96.00%

Plants that contains it

• Daphne feddei

Cross-Links

• PubChem: 45482328
• LOTUS: LTS0198987
• wikiData: Q105255008