[4-Acetyloxy-3-methyl-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate

Details

• Internal ID: e0b11419-7bf5-4663-953a-44ead4270dcc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [4-acetyloxy-3-methyl-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
• InChI: InChI=1S/C31H44O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-21-30(34-27(7)32)20-26(6)31(29)35-28(8)33/h12,14,16,18,20-21H,9-11,13,15,17,19H2,1-8H3
• InChI Key: LYJJIJGEUCVKQD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄O₄
• Molecular Weight: 480.70 g/mol
• Exact Mass: 480.32395988 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 9.30
• Atomic LogP (AlogP): 8.53
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	-	0.5227	52.27%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9105	91.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9304	93.04%
OATP1B3 inhibitior	+	0.8786	87.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9869	98.69%
P-glycoprotein inhibitior	+	0.9469	94.69%
P-glycoprotein substrate	-	0.9349	93.49%
CYP3A4 substrate	-	0.5234	52.34%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.6444	64.44%
CYP2C9 inhibition	+	0.5738	57.38%
CYP2C19 inhibition	+	0.8109	81.09%
CYP2D6 inhibition	-	0.8514	85.14%
CYP1A2 inhibition	+	0.7153	71.53%
CYP2C8 inhibition	-	0.8178	81.78%
CYP inhibitory promiscuity	-	0.5053	50.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7105	71.05%
Carcinogenicity (trinary)	Non-required	0.6558	65.58%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.8940	89.40%
Skin irritation	-	0.7731	77.31%
Skin corrosion	-	0.9811	98.11%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8534	85.34%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6284	62.84%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5338	53.38%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.5922	59.22%
Acute Oral Toxicity (c)	III	0.5818	58.18%
Estrogen receptor binding	+	0.6705	67.05%
Androgen receptor binding	-	0.5150	51.50%
Thyroid receptor binding	+	0.5452	54.52%
Glucocorticoid receptor binding	+	0.8159	81.59%
Aromatase binding	+	0.5305	53.05%
PPAR gamma	+	0.7627	76.27%
Honey bee toxicity	-	0.7761	77.61%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.81%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.66%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	93.37%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.07%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.37%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.36%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.70%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.22%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.98%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.24%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.84%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162859958
• LOTUS: LTS0227215
• wikiData: Q105159371