(4-Hydroxy-5-methyl-2-propan-2-ylphenyl) 3-phenylpropanoate

Details

• Internal ID: 945588cf-15dc-4dbc-86f3-b092e193f851
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (4-hydroxy-5-methyl-2-propan-2-ylphenyl) 3-phenylpropanoate
• SMILES (Canonical): CC1=CC(=C(C=C1O)C(C)C)OC(=O)CCC2=CC=CC=C2
• SMILES (Isomeric): CC1=CC(=C(C=C1O)C(C)C)OC(=O)CCC2=CC=CC=C2
• InChI: InChI=1S/C19H22O3/c1-13(2)16-12-17(20)14(3)11-18(16)22-19(21)10-9-15-7-5-4-6-8-15/h4-8,11-13,20H,9-10H2,1-3H3
• InChI Key: CFSZOYZFLPKSRQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₃
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.36
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8308	83.08%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9611	96.11%
OATP2B1 inhibitior	-	0.7207	72.07%
OATP1B1 inhibitior	+	0.9327	93.27%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7643	76.43%
P-glycoprotein inhibitior	-	0.6418	64.18%
P-glycoprotein substrate	-	0.7617	76.17%
CYP3A4 substrate	+	0.5051	50.51%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8232	82.32%
CYP3A4 inhibition	-	0.8800	88.00%
CYP2C9 inhibition	+	0.7171	71.71%
CYP2C19 inhibition	+	0.7190	71.90%
CYP2D6 inhibition	-	0.8850	88.50%
CYP1A2 inhibition	+	0.6458	64.58%
CYP2C8 inhibition	+	0.4538	45.38%
CYP inhibitory promiscuity	-	0.6259	62.59%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	0.6856	68.56%
Carcinogenicity (trinary)	Non-required	0.6600	66.00%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.7001	70.01%
Skin irritation	-	0.8612	86.12%
Skin corrosion	-	0.9827	98.27%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3844	38.44%
Micronuclear	-	0.7767	77.67%
Hepatotoxicity	+	0.5035	50.35%
skin sensitisation	-	0.8724	87.24%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.8403	84.03%
Acute Oral Toxicity (c)	III	0.8218	82.18%
Estrogen receptor binding	+	0.7494	74.94%
Androgen receptor binding	-	0.5272	52.72%
Thyroid receptor binding	+	0.7220	72.20%
Glucocorticoid receptor binding	+	0.7280	72.80%
Aromatase binding	+	0.5588	55.88%
PPAR gamma	-	0.5597	55.97%
Honey bee toxicity	-	0.7736	77.36%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9793	97.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.16%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.46%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.14%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.42%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.98%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.78%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.31%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.22%	94.62%
CHEMBL2535	P11166	Glucose transporter	85.37%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.95%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.34%	90.71%

Plants that contains it

• Antiphiona fragrans

Cross-Links

• PubChem: 14287132
• LOTUS: LTS0001228
• wikiData: Q104956949