2,4,6-Trimethoxybenzaldehyde

Details

• Internal ID: 3a53f450-f3e6-4b6b-a66b-3b5f46affc3b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 2,4,6-trimethoxybenzaldehyde
• SMILES (Canonical): COC1=CC(=C(C(=C1)OC)C=O)OC
• SMILES (Isomeric): COC1=CC(=C(C(=C1)OC)C=O)OC
• InChI: InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3
• InChI Key: CRBZVDLXAIFERF-UHFFFAOYSA-N
• Popularity: 65 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 830-79-5
• Benzaldehyde, 2,4,6-trimethoxy-
• MFCD00003313
• JD365X6J84
• BRN 1956051
• EINECS 212-598-2
• AI3-36672
• SCHEMBL34873
• UNII-JD365X6J84
• 2,4,6-Trimethoxy-benzaldehyde
• 2,4,6-trimethoxybenz-aldehyde
• CHEMBL2234486
• CRBZVDLXAIFERF-UHFFFAOYSA-
• DTXSID70232119
• BCP33590
• CK2089
• ZB1376
• 2,4,6-Trimethoxybenzaldehyde, 98%
• AKOS000120758
• CS-W009225
• AC-12837
• AS-14420
• SY015346
• AM20050246
• FT-0633009
• T2651
• EN300-17219
• A840488
• A840500
• A842494
• AB-131/40897219
• W-104152
• Z56899127
• F0001-2130
• InChI=1/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.7245	72.45%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8865	88.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8813	88.13%
OATP1B3 inhibitior	+	0.9879	98.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9085	90.85%
P-glycoprotein inhibitior	-	0.9620	96.20%
P-glycoprotein substrate	-	0.9796	97.96%
CYP3A4 substrate	-	0.6984	69.84%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7118	71.18%
CYP3A4 inhibition	-	0.7877	78.77%
CYP2C9 inhibition	-	0.9858	98.58%
CYP2C19 inhibition	-	0.6645	66.45%
CYP2D6 inhibition	-	0.9628	96.28%
CYP1A2 inhibition	+	0.7602	76.02%
CYP2C8 inhibition	-	0.9061	90.61%
CYP inhibitory promiscuity	-	0.5706	57.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6878	68.78%
Carcinogenicity (trinary)	Non-required	0.6493	64.93%
Eye corrosion	+	0.7493	74.93%
Eye irritation	+	0.9887	98.87%
Skin irritation	-	0.6134	61.34%
Skin corrosion	-	0.9812	98.12%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7247	72.47%
Micronuclear	-	0.5567	55.67%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8988	89.88%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.6663	66.63%
Acute Oral Toxicity (c)	III	0.6248	62.48%
Estrogen receptor binding	-	0.8119	81.19%
Androgen receptor binding	-	0.7326	73.26%
Thyroid receptor binding	-	0.6975	69.75%
Glucocorticoid receptor binding	-	0.8773	87.73%
Aromatase binding	-	0.6486	64.86%
PPAR gamma	-	0.6942	69.42%
Honey bee toxicity	-	0.8858	88.58%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9139	91.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.64%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	94.31%	98.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.60%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.11%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.82%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.90%	90.00%

Plants that contains it

• Cassia grandis
• Siphoneugena densiflora

Cross-Links

• PubChem: 70019
• LOTUS: LTS0254376
• wikiData: Q72513686