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

Details

• Internal ID: b59713b8-12f0-4078-8425-108f2323a544
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [3,4-diacetyloxy-2-(3,7,11,15-tetramethylhexadecyl)phenyl] acetate
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(C)CCC1=C(C=CC(=C1OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(C)CCCC(C)CCCC(C)CCCC(C)CCC1=C(C=CC(=C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H52O6/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-30(36-26(6)33)20-21-31(37-27(7)34)32(29)38-28(8)35/h20-25H,9-19H2,1-8H3
• InChI Key: QJIDXKLTOYTJLP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₆
• Molecular Weight: 532.80 g/mol
• Exact Mass: 532.37638937 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 10.60
• Atomic LogP (AlogP): 8.47
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	-	0.6165	61.65%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9136	91.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9390	93.90%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9715	97.15%
P-glycoprotein inhibitior	+	0.8040	80.40%
P-glycoprotein substrate	-	0.5842	58.42%
CYP3A4 substrate	-	0.5321	53.21%
CYP2C9 substrate	-	0.6071	60.71%
CYP2D6 substrate	-	0.8427	84.27%
CYP3A4 inhibition	-	0.7914	79.14%
CYP2C9 inhibition	-	0.5759	57.59%
CYP2C19 inhibition	+	0.5580	55.80%
CYP2D6 inhibition	-	0.9214	92.14%
CYP1A2 inhibition	+	0.6263	62.63%
CYP2C8 inhibition	-	0.8437	84.37%
CYP inhibitory promiscuity	-	0.8748	87.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7023	70.23%
Carcinogenicity (trinary)	Non-required	0.6301	63.01%
Eye corrosion	-	0.9547	95.47%
Eye irritation	-	0.8852	88.52%
Skin irritation	-	0.8222	82.22%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	-	0.7737	77.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7059	70.59%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7454	74.54%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6025	60.25%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.7370	73.70%
Acute Oral Toxicity (c)	III	0.7759	77.59%
Estrogen receptor binding	+	0.7442	74.42%
Androgen receptor binding	+	0.6498	64.98%
Thyroid receptor binding	-	0.6241	62.41%
Glucocorticoid receptor binding	+	0.6142	61.42%
Aromatase binding	+	0.5607	56.07%
PPAR gamma	-	0.5484	54.84%
Honey bee toxicity	-	0.9299	92.99%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7195	71.95%
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	95.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.53%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.06%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.71%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.55%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.68%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.84%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.88%	90.71%
CHEMBL1907	P15144	Aminopeptidase N	80.79%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.37%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10346989
• LOTUS: LTS0231599
• wikiData: Q105222688