[3-Hydroxy-4-methyl-2-(1,2,2-trimethylcyclopentyl)phenyl] acetate

Details

• Internal ID: 8bd052f1-8259-4aa9-b05d-4765bd713fb5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [3-hydroxy-4-methyl-2-(1,2,2-trimethylcyclopentyl)phenyl] acetate
• InChI: InChI=1S/C17H24O3/c1-11-7-8-13(20-12(2)18)14(15(11)19)17(5)10-6-9-16(17,3)4/h7-8,19H,6,9-10H2,1-5H3
• InChI Key: WFSMHLLYCLIDTE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 3
• 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	+	0.9944	99.44%
Caco-2	+	0.8985	89.85%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.9254	92.54%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9448	94.48%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6771	67.71%
P-glycoprotein inhibitior	-	0.9130	91.30%
P-glycoprotein substrate	-	0.8191	81.91%
CYP3A4 substrate	+	0.5913	59.13%
CYP2C9 substrate	-	0.8142	81.42%
CYP2D6 substrate	-	0.8287	82.87%
CYP3A4 inhibition	-	0.8368	83.68%
CYP2C9 inhibition	+	0.7460	74.60%
CYP2C19 inhibition	-	0.6469	64.69%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7890	78.90%
CYP inhibitory promiscuity	-	0.7631	76.31%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7034	70.34%
Carcinogenicity (trinary)	Non-required	0.5355	53.55%
Eye corrosion	-	0.9693	96.93%
Eye irritation	+	0.7627	76.27%
Skin irritation	-	0.5400	54.00%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4642	46.42%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6159	61.59%
skin sensitisation	-	0.7477	74.77%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7428	74.28%
Acute Oral Toxicity (c)	III	0.5025	50.25%
Estrogen receptor binding	+	0.5354	53.54%
Androgen receptor binding	+	0.6915	69.15%
Thyroid receptor binding	+	0.5479	54.79%
Glucocorticoid receptor binding	-	0.5798	57.98%
Aromatase binding	-	0.5485	54.85%
PPAR gamma	+	0.5875	58.75%
Honey bee toxicity	-	0.9100	91.00%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.22%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.83%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.13%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.01%	94.45%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.54%	96.39%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.36%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.24%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.21%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.09%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14390982
• LOTUS: LTS0101227
• wikiData: Q105304151