1-(3,4,5-Trimethoxyphenyl)propane-1,2,3-triol

Details

• Internal ID: 834eef14-3220-45f6-a5a0-2baca5828dca
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 1-(3,4,5-trimethoxyphenyl)propane-1,2,3-triol
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C(C(CO)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C(C(CO)O)O
• InChI: InChI=1S/C12H18O6/c1-16-9-4-7(11(15)8(14)6-13)5-10(17-2)12(9)18-3/h4-5,8,11,13-15H,6H2,1-3H3
• InChI Key: OGXMEGPAYOEFDT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₆
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.11033829 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.10
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9018	90.18%
Caco-2	+	0.5219	52.19%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7062	70.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9071	90.71%
P-glycoprotein inhibitior	-	0.9385	93.85%
P-glycoprotein substrate	-	0.9013	90.13%
CYP3A4 substrate	-	0.6647	66.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3539	35.39%
CYP3A4 inhibition	-	0.8520	85.20%
CYP2C9 inhibition	-	0.9567	95.67%
CYP2C19 inhibition	-	0.9280	92.80%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	-	0.6667	66.67%
CYP2C8 inhibition	-	0.9000	90.00%
CYP inhibitory promiscuity	-	0.9428	94.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7187	71.87%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.6138	61.38%
Skin irritation	-	0.7379	73.79%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6927	69.27%
Hepatotoxicity	-	0.7573	75.73%
skin sensitisation	+	0.5120	51.20%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8339	83.39%
Acute Oral Toxicity (c)	III	0.8148	81.48%
Estrogen receptor binding	-	0.6215	62.15%
Androgen receptor binding	-	0.7279	72.79%
Thyroid receptor binding	+	0.6317	63.17%
Glucocorticoid receptor binding	-	0.7128	71.28%
Aromatase binding	-	0.8018	80.18%
PPAR gamma	-	0.6172	61.72%
Honey bee toxicity	-	0.9512	95.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.6379	63.79%

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	97.42%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	89.43%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.08%	99.17%
CHEMBL4208	P20618	Proteasome component C5	87.25%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.10%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.68%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.63%	85.14%
CHEMBL2535	P11166	Glucose transporter	85.08%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.22%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.30%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	80.22%	87.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.10%	86.92%

Plants that contains it

• Imperata cylindrica

Cross-Links

• PubChem: 74033649
• NPASS: NPC184774