Z,Z-10,12-Hexadecadien-1-ol acetate

Details

• Internal ID: 58579a61-e20f-4fc4-b28f-054f2ae4bf64
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(10Z,12Z)-hexadeca-10,12-dienyl] acetate
• InChI: InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h5-8H,3-4,9-17H2,1-2H3/b6-5-,8-7-
• InChI Key: CMCBHGAXGCXMIP-ISTTXYCBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₂
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 5.58
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

• DTXSID201016040
• 73829-33-1
• RefChem:388506
• DTXCID401474197
• CMCBHGAXGCXMIP-ISTTXYCBSA-N
• SCHEMBL31508885
• (10Z,12Z)-10,12-Hexadecadienyl acetate #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.8124	81.24%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.4591	45.91%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8972	89.72%
OATP1B3 inhibitior	+	0.8915	89.15%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8570	85.70%
P-glycoprotein inhibitior	-	0.7066	70.66%
P-glycoprotein substrate	-	0.9442	94.42%
CYP3A4 substrate	-	0.5469	54.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.9367	93.67%
CYP2C9 inhibition	-	0.9404	94.04%
CYP2C19 inhibition	-	0.9332	93.32%
CYP2D6 inhibition	-	0.9270	92.70%
CYP1A2 inhibition	+	0.5902	59.02%
CYP2C8 inhibition	-	0.8816	88.16%
CYP inhibitory promiscuity	-	0.7514	75.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6571	65.71%
Eye corrosion	+	0.9617	96.17%
Eye irritation	+	0.8525	85.25%
Skin irritation	+	0.6057	60.57%
Skin corrosion	-	0.9939	99.39%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7405	74.05%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.8576	85.76%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6790	67.90%
Acute Oral Toxicity (c)	III	0.8627	86.27%
Estrogen receptor binding	-	0.7075	70.75%
Androgen receptor binding	-	0.5996	59.96%
Thyroid receptor binding	-	0.5074	50.74%
Glucocorticoid receptor binding	-	0.4746	47.46%
Aromatase binding	-	0.6381	63.81%
PPAR gamma	+	0.7538	75.38%
Honey bee toxicity	-	0.9609	96.09%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9786	97.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.68%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.22%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.45%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.40%	97.21%
CHEMBL2581	P07339	Cathepsin D	88.23%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.47%	97.29%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.34%	89.34%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.66%	96.00%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	82.06%	90.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.04%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.90%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.40%	92.08%

Plants that contains it

• Cornus officinalis

Cross-Links

• PubChem: 5363372
• NPASS: NPC205204