2,4-dihydro-6-[(1'E,3'E)-penta-1',3'-dienyl]-benzaldehyde

Details

• Internal ID: dc661355-d11c-445e-a8ac-0cc35d68bdfe
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 2,4-dihydroxy-6-[(1E,3E)-penta-1,3-dienyl]benzaldehyde
• SMILES (Canonical): CC=CC=CC1=C(C(=CC(=C1)O)O)C=O
• SMILES (Isomeric): C/C=C/C=C/C1=C(C(=CC(=C1)O)O)C=O
• InChI: InChI=1S/C12H12O3/c1-2-3-4-5-9-6-10(14)7-12(15)11(9)8-13/h2-8,14-15H,1H3/b3-2+,5-4+
• InChI Key: OCJOUESZDWTZOX-MQQKCMAXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.9369	93.69%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8382	83.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8031	80.31%
OATP1B3 inhibitior	+	0.9872	98.72%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9838	98.38%
BSEP inhibitior	-	0.8128	81.28%
P-glycoprotein inhibitior	-	0.9640	96.40%
P-glycoprotein substrate	-	0.9281	92.81%
CYP3A4 substrate	-	0.6021	60.21%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	+	0.5483	54.83%
CYP2C9 inhibition	+	0.7318	73.18%
CYP2C19 inhibition	+	0.7309	73.09%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	+	0.7448	74.48%
CYP2C8 inhibition	-	0.8194	81.94%
CYP inhibitory promiscuity	+	0.6353	63.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7683	76.83%
Carcinogenicity (trinary)	Non-required	0.7339	73.39%
Eye corrosion	+	0.7688	76.88%
Eye irritation	+	0.9878	98.78%
Skin irritation	+	0.8896	88.96%
Skin corrosion	+	0.6555	65.55%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6352	63.52%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.9607	96.07%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7483	74.83%
Acute Oral Toxicity (c)	III	0.7859	78.59%
Estrogen receptor binding	+	0.8967	89.67%
Androgen receptor binding	+	0.5419	54.19%
Thyroid receptor binding	+	0.7175	71.75%
Glucocorticoid receptor binding	+	0.9020	90.20%
Aromatase binding	+	0.7314	73.14%
PPAR gamma	+	0.7603	76.03%
Honey bee toxicity	-	0.9335	93.35%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9442	94.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	98.03%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.56%	95.56%
CHEMBL3194	P02766	Transthyretin	91.06%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.12%	91.11%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.05%	96.12%
CHEMBL2581	P07339	Cathepsin D	88.31%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.73%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.56%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.82%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.32%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15946442
• LOTUS: LTS0151659
• wikiData: Q77520937