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

Details

• Internal ID: aa85ef46-1116-453e-980f-964bb9d7703d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [(7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] ethaneperoxoate
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(=CCOOC(=O)C)C
• SMILES (Isomeric): C[C@H](CCC[C@H](C)CCCC(=CCOOC(=O)C)C)CCCC(C)C
• InChI: InChI=1S/C22H42O3/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-25-22(6)23/h16,18-20H,7-15,17H2,1-6H3/t19-,20-/m0/s1
• InChI Key: FJOYMCJYEZOBCF-PMACEKPBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₂O₃
• Molecular Weight: 354.60 g/mol
• Exact Mass: 354.31339520 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 6.87
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.7491	74.91%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6676	66.76%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8695	86.95%
P-glycoprotein inhibitior	-	0.6656	66.56%
P-glycoprotein substrate	-	0.8164	81.64%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	-	0.8576	85.76%
CYP3A4 inhibition	-	0.9349	93.49%
CYP2C9 inhibition	-	0.8609	86.09%
CYP2C19 inhibition	-	0.8657	86.57%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.7913	79.13%
CYP2C8 inhibition	-	0.9306	93.06%
CYP inhibitory promiscuity	-	0.8198	81.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6423	64.23%
Carcinogenicity (trinary)	Non-required	0.5384	53.84%
Eye corrosion	+	0.5326	53.26%
Eye irritation	-	0.5929	59.29%
Skin irritation	-	0.6052	60.52%
Skin corrosion	-	0.9846	98.46%
Ames mutagenesis	-	0.7815	78.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.6930	69.30%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	+	0.6398	63.98%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.6005	60.05%
Acute Oral Toxicity (c)	IV	0.6781	67.81%
Estrogen receptor binding	-	0.6922	69.22%
Androgen receptor binding	-	0.8458	84.58%
Thyroid receptor binding	+	0.5703	57.03%
Glucocorticoid receptor binding	-	0.5594	55.94%
Aromatase binding	-	0.6143	61.43%
PPAR gamma	-	0.5517	55.17%
Honey bee toxicity	-	0.9057	90.57%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7455	74.55%
Fish aquatic toxicity	+	0.9865	98.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.53%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.66%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	87.19%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.81%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.67%	94.45%
CHEMBL2039	P27338	Monoamine oxidase B	84.28%	92.51%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.83%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.78%	96.95%
CHEMBL1907	P15144	Aminopeptidase N	81.86%	93.31%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.87%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.36%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.00%	100.00%

Plants that contains it

• Leucosceptrum canum

Cross-Links

• PubChem: 162869817
• LOTUS: LTS0039907
• wikiData: Q104996254