Alphitol

Details

• Internal ID: 4873064e-2503-48be-bee7-fb5d0db3365b
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 5-(2-hydroxyethyl)-2-methoxybenzene-1,3-diol
• SMILES (Canonical): COC1=C(C=C(C=C1O)CCO)O
• SMILES (Isomeric): COC1=C(C=C(C=C1O)CCO)O
• InChI: InChI=1S/C9H12O4/c1-13-9-7(11)4-6(2-3-10)5-8(9)12/h4-5,10-12H,2-3H2,1H3
• InChI Key: GDGUXPASNWGBJR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₄
• Molecular Weight: 184.19 g/mol
• Exact Mass: 184.07355886 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.64
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 5-(2-hydroxyethyl)-2-methoxybenzene-1,3-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8673	86.73%
Caco-2	+	0.8088	80.88%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7707	77.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8649	86.49%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9314	93.14%
P-glycoprotein inhibitior	-	0.9729	97.29%
P-glycoprotein substrate	-	0.9405	94.05%
CYP3A4 substrate	-	0.6539	65.39%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	+	0.4347	43.47%
CYP3A4 inhibition	-	0.7740	77.40%
CYP2C9 inhibition	-	0.7101	71.01%
CYP2C19 inhibition	-	0.8033	80.33%
CYP2D6 inhibition	-	0.9289	92.89%
CYP1A2 inhibition	-	0.5787	57.87%
CYP2C8 inhibition	-	0.8018	80.18%
CYP inhibitory promiscuity	-	0.7461	74.61%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7555	75.55%
Eye corrosion	-	0.9623	96.23%
Eye irritation	+	0.8733	87.33%
Skin irritation	-	0.5522	55.22%
Skin corrosion	-	0.9183	91.83%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5155	51.55%
Micronuclear	-	0.8082	80.82%
Hepatotoxicity	-	0.6357	63.57%
skin sensitisation	+	0.5322	53.22%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7292	72.92%
Acute Oral Toxicity (c)	III	0.8152	81.52%
Estrogen receptor binding	-	0.6632	66.32%
Androgen receptor binding	-	0.7106	71.06%
Thyroid receptor binding	-	0.6840	68.40%
Glucocorticoid receptor binding	-	0.6653	66.53%
Aromatase binding	-	0.7781	77.81%
PPAR gamma	-	0.7818	78.18%
Honey bee toxicity	-	0.9437	94.37%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.8422	84.22%

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	95.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.26%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.45%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.73%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.77%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.55%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.51%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.96%	94.45%
CHEMBL4208	P20618	Proteasome component C5	81.44%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.86%	99.15%

Plants that contains it

• Alphitonia zizyphoides

Cross-Links

• PubChem: 10035291
• LOTUS: LTS0032568
• wikiData: Q105006702