Cassiferaldehyde

Details

• Internal ID: cdda36b6-89e7-427c-b22d-d94f35a5884a
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enal
• SMILES (Canonical): COC1=C(C=CC=C1O)C=CC=O
• SMILES (Isomeric): COC1=C(C=CC=C1O)/C=C/C=O
• InChI: InChI=1S/C10H10O3/c1-13-10-8(5-3-7-11)4-2-6-9(10)12/h2-7,12H,1H3/b5-3+
• InChI Key: LNYOLAZJJYTRSO-HWKANZROSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₃
• Molecular Weight: 178.18 g/mol
• Exact Mass: 178.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL1077145
• BDBM50310445

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.7581	75.81%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8786	87.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9233	92.33%
OATP1B3 inhibitior	+	0.9881	98.81%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9156	91.56%
P-glycoprotein inhibitior	-	0.9867	98.67%
P-glycoprotein substrate	-	0.9616	96.16%
CYP3A4 substrate	-	0.5939	59.39%
CYP2C9 substrate	-	0.5959	59.59%
CYP2D6 substrate	-	0.7827	78.27%
CYP3A4 inhibition	-	0.8912	89.12%
CYP2C9 inhibition	-	0.9114	91.14%
CYP2C19 inhibition	-	0.6187	61.87%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	-	0.5464	54.64%
CYP2C8 inhibition	-	0.7715	77.15%
CYP inhibitory promiscuity	-	0.6990	69.90%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.7575	75.75%
Carcinogenicity (trinary)	Non-required	0.5356	53.56%
Eye corrosion	+	0.9414	94.14%
Eye irritation	+	0.9969	99.69%
Skin irritation	+	0.8892	88.92%
Skin corrosion	-	0.8704	87.04%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7542	75.42%
Micronuclear	+	0.5363	53.63%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.5663	56.63%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.5795	57.95%
Acute Oral Toxicity (c)	III	0.7861	78.61%
Estrogen receptor binding	-	0.6571	65.71%
Androgen receptor binding	-	0.8618	86.18%
Thyroid receptor binding	-	0.6887	68.87%
Glucocorticoid receptor binding	-	0.8254	82.54%
Aromatase binding	-	0.7552	75.52%
PPAR gamma	-	0.5575	55.75%
Honey bee toxicity	-	0.9612	96.12%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.8948	89.48%

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	96.53%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.01%	96.00%
CHEMBL2581	P07339	Cathepsin D	90.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.49%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.77%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.29%	94.45%
CHEMBL2535	P11166	Glucose transporter	81.88%	98.75%

Plants that contains it

• Neolitsea cassia

Cross-Links

• PubChem: 44178761
• NPASS: NPC212743
• LOTUS: LTS0004167
• wikiData: Q105154577