4-Hydroxy-3-(1,2,2-trimethylcyclopentyl)benzaldehyde

Details

• Internal ID: 803ae6c9-9e04-43a0-a5c5-16a9061a1245
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-hydroxy-3-(1,2,2-trimethylcyclopentyl)benzaldehyde
• InChI: InChI=1S/C15H20O2/c1-14(2)7-4-8-15(14,3)12-9-11(10-16)5-6-13(12)17/h5-6,9-10,17H,4,7-8H2,1-3H3
• InChI Key: SCCIHFJBMVJTLP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.67
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.9278	92.78%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9057	90.57%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8981	89.81%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8816	88.16%
P-glycoprotein inhibitior	-	0.9647	96.47%
P-glycoprotein substrate	-	0.9385	93.85%
CYP3A4 substrate	-	0.5529	55.29%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.7306	73.06%
CYP3A4 inhibition	-	0.7434	74.34%
CYP2C9 inhibition	-	0.5856	58.56%
CYP2C19 inhibition	-	0.7930	79.30%
CYP2D6 inhibition	-	0.8647	86.47%
CYP1A2 inhibition	+	0.7858	78.58%
CYP2C8 inhibition	-	0.9243	92.43%
CYP inhibitory promiscuity	-	0.6887	68.87%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7111	71.11%
Carcinogenicity (trinary)	Non-required	0.6035	60.35%
Eye corrosion	-	0.9096	90.96%
Eye irritation	+	0.7945	79.45%
Skin irritation	+	0.5370	53.70%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7001	70.01%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.5914	59.14%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6650	66.50%
Acute Oral Toxicity (c)	III	0.7102	71.02%
Estrogen receptor binding	-	0.5328	53.28%
Androgen receptor binding	+	0.6730	67.30%
Thyroid receptor binding	-	0.6066	60.66%
Glucocorticoid receptor binding	-	0.8285	82.85%
Aromatase binding	-	0.4921	49.21%
PPAR gamma	-	0.6043	60.43%
Honey bee toxicity	-	0.9610	96.10%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9921	99.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.02%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.83%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.39%	95.56%
CHEMBL233	P35372	Mu opioid receptor	94.47%	97.93%
CHEMBL4208	P20618	Proteasome component C5	91.31%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.13%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.74%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.94%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.75%	98.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.61%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.27%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	82.11%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.31%	90.71%

Plants that contains it

• Adiantum edgeworthii
• Adiantum venustum
• Mastigophora diclados
• Petasites hybridus

Cross-Links

• PubChem: 14330571
• LOTUS: LTS0117000
• wikiData: Q105111321