Junipediol A

Details

• Internal ID: 9e542d16-aa77-472d-a9e6-0464c42813c4
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
• InChI: InChI=1S/C10H14O4/c1-14-10-4-7(2-3-9(10)13)8(5-11)6-12/h2-4,8,11-13H,5-6H2,1H3
• InChI Key: UIDMTMWJXFPCFC-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.47
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• 86548-91-6
• JunipediolA
• 2-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
• HY-N3441
• AKOS032949092
• CS-0024237
• 2-(4-hydroxy-3-methoxyphenyl) propan-1,3-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9029	90.29%
Caco-2	+	0.5984	59.84%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7031	70.31%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9010	90.10%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8710	87.10%
P-glycoprotein inhibitior	-	0.9738	97.38%
P-glycoprotein substrate	-	0.8989	89.89%
CYP3A4 substrate	-	0.7187	71.87%
CYP2C9 substrate	-	0.5818	58.18%
CYP2D6 substrate	+	0.3608	36.08%
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	-	0.8556	85.56%
CYP inhibitory promiscuity	-	0.7186	71.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8363	83.63%
Carcinogenicity (trinary)	Non-required	0.6891	68.91%
Eye corrosion	-	0.9377	93.77%
Eye irritation	+	0.8420	84.20%
Skin irritation	-	0.6171	61.71%
Skin corrosion	-	0.9118	91.18%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5881	58.81%
Micronuclear	-	0.7419	74.19%
Hepatotoxicity	-	0.6821	68.21%
skin sensitisation	+	0.6026	60.26%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7123	71.23%
Acute Oral Toxicity (c)	III	0.8130	81.30%
Estrogen receptor binding	-	0.8621	86.21%
Androgen receptor binding	-	0.8103	81.03%
Thyroid receptor binding	-	0.5646	56.46%
Glucocorticoid receptor binding	-	0.8589	85.89%
Aromatase binding	-	0.8980	89.80%
PPAR gamma	-	0.5676	56.76%
Honey bee toxicity	-	0.9441	94.41%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5749	57.49%
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	96.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.52%	89.62%
CHEMBL4208	P20618	Proteasome component C5	88.98%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.85%	99.15%
CHEMBL1255126	O15151	Protein Mdm4	88.70%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.32%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.33%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.43%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.30%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.92%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.23%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.50%	90.24%

Plants that contains it

• Juniperus phoenicea
• Peucedanum japonicum
• Saussurea medusa

Cross-Links

• PubChem: 86072622
• LOTUS: LTS0100184
• wikiData: Q105273282