[2-Hydroxy-2-(4-methylcyclohex-3-en-1-yl)propyl] 3-phenylpropanoate

Details

• Internal ID: 0e5a74b5-5c2a-49f6-9d63-5e3385685eb6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: [2-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propyl] 3-phenylpropanoate
• InChI: InChI=1S/C19H26O3/c1-15-8-11-17(12-9-15)19(2,21)14-22-18(20)13-10-16-6-4-3-5-7-16/h3-8,17,21H,9-14H2,1-2H3
• InChI Key: ZYUVIJJTXVMQGM-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): 46.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.6887	68.87%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9003	90.03%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8980	89.80%
OATP1B3 inhibitior	+	0.9296	92.96%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9066	90.66%
P-glycoprotein inhibitior	-	0.6990	69.90%
P-glycoprotein substrate	-	0.7705	77.05%
CYP3A4 substrate	+	0.6209	62.09%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.7700	77.00%
CYP2C9 inhibition	-	0.5323	53.23%
CYP2C19 inhibition	-	0.6314	63.14%
CYP2D6 inhibition	-	0.8525	85.25%
CYP1A2 inhibition	-	0.7931	79.31%
CYP2C8 inhibition	+	0.7062	70.62%
CYP inhibitory promiscuity	-	0.6383	63.83%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6345	63.45%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8837	88.37%
Skin irritation	-	0.7608	76.08%
Skin corrosion	-	0.9844	98.44%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6824	68.24%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5771	57.71%
skin sensitisation	+	0.4726	47.26%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5243	52.43%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8560	85.60%
Acute Oral Toxicity (c)	IV	0.5384	53.84%
Estrogen receptor binding	+	0.6826	68.26%
Androgen receptor binding	-	0.6657	66.57%
Thyroid receptor binding	+	0.6075	60.75%
Glucocorticoid receptor binding	-	0.4677	46.77%
Aromatase binding	-	0.5373	53.73%
PPAR gamma	-	0.5128	51.28%
Honey bee toxicity	-	0.8856	88.56%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.80%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.34%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.71%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.48%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.48%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.44%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	88.24%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	87.59%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.19%	99.17%
CHEMBL5028	O14672	ADAM10	85.25%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.01%	95.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.50%	95.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.85%	96.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.77%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.03%	93.00%

Plants that contains it

• Haplopappus remyanus

Cross-Links

• PubChem: 163039220
• LOTUS: LTS0208821
• wikiData: Q105386445