[4-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]phenyl] 3-methylbutanoate

Details

• Internal ID: 1768b4dc-0cb8-4545-a1fd-9e0ab83c3eaf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [4-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]phenyl] 3-methylbutanoate
• InChI: InChI=1S/C20H30O3/c1-13(2)8-7-9-15(5)17-12-18(21)16(6)11-19(17)23-20(22)10-14(3)4/h8,11-12,14-15,21H,7,9-10H2,1-6H3/t15-/m1/s1
• InChI Key: PWAPKQMZRQMUMX-OAHLLOKOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.50
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.9157	91.57%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8806	88.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.9271	92.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8167	81.67%
P-glycoprotein inhibitior	-	0.7479	74.79%
P-glycoprotein substrate	-	0.7862	78.62%
CYP3A4 substrate	-	0.5073	50.73%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	-	0.7972	79.72%
CYP2C9 inhibition	-	0.5761	57.61%
CYP2C19 inhibition	+	0.5554	55.54%
CYP2D6 inhibition	-	0.8050	80.50%
CYP1A2 inhibition	+	0.6645	66.45%
CYP2C8 inhibition	-	0.8967	89.67%
CYP inhibitory promiscuity	-	0.6085	60.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6960	69.60%
Carcinogenicity (trinary)	Non-required	0.6359	63.59%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.7722	77.22%
Skin irritation	-	0.6182	61.82%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6884	68.84%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.6471	64.71%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5104	51.04%
Acute Oral Toxicity (c)	III	0.7938	79.38%
Estrogen receptor binding	-	0.6724	67.24%
Androgen receptor binding	-	0.6355	63.55%
Thyroid receptor binding	+	0.7067	70.67%
Glucocorticoid receptor binding	+	0.5953	59.53%
Aromatase binding	-	0.5137	51.37%
PPAR gamma	-	0.5416	54.16%
Honey bee toxicity	-	0.8440	84.40%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	94.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.39%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	92.80%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.35%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.55%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.28%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.86%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.20%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.76%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.95%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.39%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.03%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.45%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.03%	86.33%

Plants that contains it

• Acourtia carpholepis

Cross-Links

• PubChem: 162852153
• LOTUS: LTS0020636
• wikiData: Q105215712