[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate

Details

• Internal ID: 33ee9406-fbbe-44a8-be6d-e8a027eeaad4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(=CCOC(=O)C)C
• SMILES (Isomeric): C[C@H](CCC[C@H](C)CCC/C(=C/COC(=O)C)/C)CCCC(C)C
• InChI: InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m0/s1
• InChI Key: JIGCTXHIECXYRJ-REYVGQHQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₂O₂
• Molecular Weight: 338.60 g/mol
• Exact Mass: 338.318480578 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 6.93
• H-Bond Acceptor: 2
• 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	+	0.9953	99.53%
Caco-2	+	0.7546	75.46%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6095	60.95%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9466	94.66%
OATP1B3 inhibitior	+	0.8637	86.37%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7588	75.88%
P-glycoprotein inhibitior	-	0.7102	71.02%
P-glycoprotein substrate	-	0.8538	85.38%
CYP3A4 substrate	-	0.5291	52.91%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.9647	96.47%
CYP2C9 inhibition	-	0.8935	89.35%
CYP2C19 inhibition	-	0.8874	88.74%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.7663	76.63%
CYP2C8 inhibition	-	0.9509	95.09%
CYP inhibitory promiscuity	-	0.7180	71.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	+	0.7105	71.05%
Eye irritation	+	0.5650	56.50%
Skin irritation	+	0.8399	83.99%
Skin corrosion	-	0.9912	99.12%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4424	44.24%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.5505	55.05%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.5917	59.17%
Acute Oral Toxicity (c)	III	0.5909	59.09%
Estrogen receptor binding	-	0.7808	78.08%
Androgen receptor binding	-	0.7909	79.09%
Thyroid receptor binding	+	0.5333	53.33%
Glucocorticoid receptor binding	-	0.6970	69.70%
Aromatase binding	-	0.5691	56.91%
PPAR gamma	-	0.5167	51.67%
Honey bee toxicity	-	0.9380	93.80%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7555	75.55%
Fish aquatic toxicity	+	0.9912	99.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.35%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.32%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.70%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.60%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.00%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.02%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.09%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	80.69%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.44%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.09%	100.00%

Plants that contains it

• Eleutherococcus giraldii
• Lespedeza davidii
• Myriophyllum verticillatum
• Solanum aethiopicum
• Tectona grandis

Cross-Links

• PubChem: 92973629
• NPASS: NPC261962
• LOTUS: LTS0273931
• wikiData: Q105129008