2,3,6-Trimethylbenzaldehyde

Details

• Internal ID: 97d8ce7d-16f7-474b-9af2-32cd549db43b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 2,3,6-trimethylbenzaldehyde
• SMILES (Canonical): CC1=C(C(=C(C=C1)C)C=O)C
• SMILES (Isomeric): CC1=C(C(=C(C=C1)C)C=O)C
• InChI: InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3
• InChI Key: NHMDCMLCZRILTI-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O
• Molecular Weight: 148.20 g/mol
• Exact Mass: 148.088815002 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 34341-29-2
• 2,3,6-Trimethylbenzadehyde
• P3M223NG3R
• SCHEMBL1311843
• DTXSID50437024
• Benzaldehyde, 2,3,6-trimethyl-
• EN300-746790
• Z1216844627

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.9189	91.89%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7428	74.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9144	91.44%
OATP1B3 inhibitior	+	0.9679	96.79%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9043	90.43%
P-glycoprotein inhibitior	-	0.9758	97.58%
P-glycoprotein substrate	-	0.9777	97.77%
CYP3A4 substrate	-	0.7600	76.00%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8082	80.82%
CYP3A4 inhibition	-	0.9459	94.59%
CYP2C9 inhibition	-	0.9439	94.39%
CYP2C19 inhibition	-	0.9048	90.48%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	-	0.5317	53.17%
CYP2C8 inhibition	-	0.9596	95.96%
CYP inhibitory promiscuity	-	0.7249	72.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.6187	61.87%
Eye corrosion	+	0.9651	96.51%
Eye irritation	+	0.9752	97.52%
Skin irritation	+	0.9103	91.03%
Skin corrosion	-	0.8359	83.59%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6539	65.39%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6213	62.13%
skin sensitisation	+	0.9646	96.46%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8847	88.47%
Estrogen receptor binding	-	0.9206	92.06%
Androgen receptor binding	-	0.8612	86.12%
Thyroid receptor binding	-	0.7846	78.46%
Glucocorticoid receptor binding	-	0.8989	89.89%
Aromatase binding	-	0.7863	78.63%
PPAR gamma	-	0.9086	90.86%
Honey bee toxicity	-	0.9549	95.49%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9250	92.50%

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	96.18%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.24%	96.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	87.90%	98.11%
CHEMBL2581	P07339	Cathepsin D	87.08%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.57%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.33%	93.65%

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Molopospermum peloponnesiacum

Cross-Links

• PubChem: 10236014
• NPASS: NPC119575
• LOTUS: LTS0159451
• wikiData: Q82252381