[3,4-Dihydroxy-2-(3,7,11,15-tetramethylhexadecyl)phenyl] acetate

Details

• Internal ID: 5a97e232-b6a9-4f12-adcd-247af5966e5c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [3,4-dihydroxy-2-(3,7,11,15-tetramethylhexadecyl)phenyl] acetate
• InChI: InChI=1S/C28H48O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h18-23,30-31H,7-17H2,1-6H3
• InChI Key: QUMFQHZIHBPZFC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈O₄
• Molecular Weight: 448.70 g/mol
• Exact Mass: 448.35526001 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 10.40
• Atomic LogP (AlogP): 8.03
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9617	96.17%
Caco-2	-	0.5536	55.36%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9283	92.83%
OATP2B1 inhibitior	-	0.7157	71.57%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.8793	87.93%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7948	79.48%
P-glycoprotein inhibitior	-	0.5588	55.88%
P-glycoprotein substrate	-	0.5795	57.95%
CYP3A4 substrate	-	0.5136	51.36%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8288	82.88%
CYP3A4 inhibition	-	0.7006	70.06%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.5568	55.68%
CYP2D6 inhibition	-	0.8774	87.74%
CYP1A2 inhibition	+	0.6499	64.99%
CYP2C8 inhibition	-	0.7864	78.64%
CYP inhibitory promiscuity	-	0.9034	90.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.6864	68.64%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.8916	89.16%
Skin irritation	-	0.7343	73.43%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6609	66.09%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.5517	55.17%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5608	56.08%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7804	78.04%
Acute Oral Toxicity (c)	III	0.6533	65.33%
Estrogen receptor binding	+	0.5703	57.03%
Androgen receptor binding	+	0.7228	72.28%
Thyroid receptor binding	-	0.5089	50.89%
Glucocorticoid receptor binding	+	0.5523	55.23%
Aromatase binding	-	0.5293	52.93%
PPAR gamma	+	0.5283	52.83%
Honey bee toxicity	-	0.9200	92.00%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7395	73.95%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.41%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.30%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.54%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.46%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.38%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.46%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.51%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.90%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.33%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.28%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.93%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10321456
• LOTUS: LTS0036977
• wikiData: Q105228268