(Z)-Nerolidol acetate

Details

• Internal ID: 8630e279-0412-4c53-bdf1-79b4ea251c23
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(6Z)-3,11-dimethyldodeca-1,6,10-trien-3-yl] acetate
• SMILES (Canonical): CC(=CCCC=CCCC(C)(C=C)OC(=O)C)C
• SMILES (Isomeric): CC(=CCC/C=C\CCC(C)(C=C)OC(=O)C)C
• InChI: InChI=1S/C16H26O2/c1-6-16(5,18-15(4)17)13-11-9-7-8-10-12-14(2)3/h6-7,9,12H,1,8,10-11,13H2,2-5H3/b9-7-
• InChI Key: OXQJDWZQDFSBHW-CLFYSBASSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₂
• Molecular Weight: 250.38 g/mol
• Exact Mass: 250.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• OXQJDWZQDFSBHW-CLFYSBASSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.6360	63.60%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5893	58.93%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.8189	81.89%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5245	52.45%
P-glycoprotein inhibitior	-	0.9295	92.95%
P-glycoprotein substrate	-	0.9392	93.92%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
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	-	0.9304	93.04%
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	+	0.7887	78.87%
Skin irritation	+	0.7601	76.01%
Skin corrosion	-	0.9959	99.59%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6603	66.03%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5991	59.91%
skin sensitisation	+	0.8331	83.31%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.6463	64.63%
Acute Oral Toxicity (c)	III	0.8527	85.27%
Estrogen receptor binding	-	0.8301	83.01%
Androgen receptor binding	-	0.9154	91.54%
Thyroid receptor binding	-	0.6073	60.73%
Glucocorticoid receptor binding	-	0.6841	68.41%
Aromatase binding	-	0.7667	76.67%
PPAR gamma	-	0.6323	63.23%
Honey bee toxicity	-	0.6417	64.17%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
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
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.98%	96.95%
CHEMBL2581	P07339	Cathepsin D	90.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.21%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.86%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.56%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.07%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.08%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	82.03%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.72%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.18%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.06%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.63%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.27%	97.21%

Plants that contains it

• Elettaria cardamomum
• Lonicera japonica

Cross-Links

• PubChem: 6430791
• NPASS: NPC273620