[3,4-diacetyloxy-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate

Details

• Internal ID: 23ea0da6-eee0-4413-9a36-c4b043e63dc2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [3,4-diacetyloxy-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate
• InChI: InChI=1S/C32H44O6/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/h12,14,16,18,20-21H,9-11,13,15,17,19H2,1-8H3/b23-14+,24-16+,25-18+
• InChI Key: UYYFRGKNCMYGOE-WCGUESEVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄O₆
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.31378912 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 8.15
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	-	0.6587	65.87%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8908	89.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.8839	88.39%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9879	98.79%
P-glycoprotein inhibitior	+	0.9373	93.73%
P-glycoprotein substrate	-	0.9151	91.51%
CYP3A4 substrate	-	0.5366	53.66%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.6803	68.03%
CYP2C9 inhibition	-	0.5084	50.84%
CYP2C19 inhibition	+	0.8496	84.96%
CYP2D6 inhibition	-	0.8861	88.61%
CYP1A2 inhibition	+	0.7395	73.95%
CYP2C8 inhibition	-	0.7994	79.94%
CYP inhibitory promiscuity	-	0.6179	61.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7294	72.94%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.8889	88.89%
Skin irritation	-	0.7676	76.76%
Skin corrosion	-	0.9735	97.35%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7341	73.41%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.6452	64.52%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5005	50.05%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.5668	56.68%
Acute Oral Toxicity (c)	III	0.6247	62.47%
Estrogen receptor binding	+	0.6836	68.36%
Androgen receptor binding	+	0.5950	59.50%
Thyroid receptor binding	-	0.5579	55.79%
Glucocorticoid receptor binding	+	0.7377	73.77%
Aromatase binding	+	0.5337	53.37%
PPAR gamma	+	0.7004	70.04%
Honey bee toxicity	-	0.8401	84.01%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6255	62.55%
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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.31%	92.08%
CHEMBL2581	P07339	Cathepsin D	92.09%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.58%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.37%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.23%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.49%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.91%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.68%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.16%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	80.43%	92.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14482282
• LOTUS: LTS0070291
• wikiData: Q105282040