4-Hydroxy-5-propan-2-yl-2-(1,3,3-trimethyl-2-oxocyclohexyl)benzaldehyde

Details

• Internal ID: 2fd0271a-7460-4e2c-b1d1-56af586ebe2b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Cyclohexylphenols
• IUPAC Name: 4-hydroxy-5-propan-2-yl-2-(1,3,3-trimethyl-2-oxocyclohexyl)benzaldehyde
• SMILES (Canonical): CC(C)C1=C(C=C(C(=C1)C=O)C2(CCCC(C2=O)(C)C)C)O
• SMILES (Isomeric): CC(C)C1=C(C=C(C(=C1)C=O)C2(CCCC(C2=O)(C)C)C)O
• InChI: InChI=1S/C19H26O3/c1-12(2)14-9-13(11-20)15(10-16(14)21)19(5)8-6-7-18(3,4)17(19)22/h9-12,21H,6-8H2,1-5H3
• InChI Key: TUHAXJRKHALZKK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.37
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7796	77.96%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9480	94.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7612	76.12%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6349	63.49%
P-glycoprotein inhibitior	-	0.9109	91.09%
P-glycoprotein substrate	-	0.8838	88.38%
CYP3A4 substrate	+	0.5366	53.66%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.7471	74.71%
CYP3A4 inhibition	-	0.8403	84.03%
CYP2C9 inhibition	+	0.5972	59.72%
CYP2C19 inhibition	-	0.7697	76.97%
CYP2D6 inhibition	-	0.9093	90.93%
CYP1A2 inhibition	-	0.5311	53.11%
CYP2C8 inhibition	-	0.8832	88.32%
CYP inhibitory promiscuity	-	0.8739	87.39%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7145	71.45%
Carcinogenicity (trinary)	Non-required	0.6273	62.73%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.8115	81.15%
Skin irritation	-	0.6595	65.95%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8100	81.00%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5522	55.22%
skin sensitisation	-	0.7654	76.54%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7297	72.97%
Acute Oral Toxicity (c)	III	0.7569	75.69%
Estrogen receptor binding	+	0.7556	75.56%
Androgen receptor binding	-	0.5229	52.29%
Thyroid receptor binding	+	0.7345	73.45%
Glucocorticoid receptor binding	+	0.7144	71.44%
Aromatase binding	+	0.7802	78.02%
PPAR gamma	+	0.8360	83.60%
Honey bee toxicity	-	0.9099	90.99%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.81%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.18%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.69%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	95.92%	94.75%
CHEMBL2581	P07339	Cathepsin D	94.23%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.81%	93.40%
CHEMBL4208	P20618	Proteasome component C5	92.74%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.09%	99.15%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	91.44%	98.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.43%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.07%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.04%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.26%	91.07%

Plants that contains it

• Taxodium distichum

Cross-Links

• PubChem: 101849980
• LOTUS: LTS0001999
• wikiData: Q105264769