Z-Nerolidyl acetate

Details

• Internal ID: e81a7046-6f43-4d70-983f-ea9b9cbb2c04
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate
• SMILES (Canonical): CC(=CCCC(=CCCC(C)(C=C)OC(=O)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C\CCC(C)(C=C)OC(=O)C)/C)C
• InChI: InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12-
• InChI Key: PRNJXUQTUSFYLV-QINSGFPZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.97
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl acetate
• cis-Nerolidylacetate
• 3,7,11 - trimethyldodeca - 1,6,10 - trien - 3 - yl acetate
• SCHEMBL3506100
• PRNJXUQTUSFYLV-QINSGFPZSA-N
• Q67880155
• [(4Z)-1,5,9-trimethyl-1-vinyl-deca-4,8-dienyl] acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.7662	76.62%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5893	58.93%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9343	93.43%
OATP1B3 inhibitior	+	0.8189	81.89%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5649	56.49%
P-glycoprotein inhibitior	-	0.8853	88.53%
P-glycoprotein substrate	-	0.9345	93.45%
CYP3A4 substrate	+	0.5255	52.55%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8538	85.38%
CYP2C9 inhibition	-	0.8119	81.19%
CYP2C19 inhibition	-	0.6866	68.66%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.6402	64.02%
CYP2C8 inhibition	-	0.8993	89.93%
CYP inhibitory promiscuity	-	0.8037	80.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.5133	51.33%
Eye corrosion	+	0.4692	46.92%
Eye irritation	+	0.9121	91.21%
Skin irritation	+	0.7601	76.01%
Skin corrosion	-	0.9959	99.59%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7064	70.64%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5898	58.98%
skin sensitisation	+	0.8331	83.31%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.7295	72.95%
Acute Oral Toxicity (c)	III	0.8527	85.27%
Estrogen receptor binding	-	0.8693	86.93%
Androgen receptor binding	-	0.8587	85.87%
Thyroid receptor binding	-	0.6362	63.62%
Glucocorticoid receptor binding	-	0.7032	70.32%
Aromatase binding	-	0.6931	69.31%
PPAR gamma	-	0.5692	56.92%
Honey bee toxicity	-	0.6869	68.69%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9848	98.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.66%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.66%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.24%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.80%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.05%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.77%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.98%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.33%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.29%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.23%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.99%	86.33%

Plants that contains it

• Citrus maxima
• Zingiber officinale

Cross-Links

• PubChem: 5357157
• NPASS: NPC89674