7,11-Hexadecadien-1-ol, acetate, (Z,E)-

Details

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Internal ID d0daad67-5909-4b13-b426-c69694e58c15
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name [(7E,11Z)-hexadeca-7,11-dienyl] acetate
SMILES (Canonical) CCCCC=CCCC=CCCCCCCOC(=O)C
SMILES (Isomeric) CCCC/C=C\CC/C=C/CCCCCCOC(=O)C
InChI InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3/b7-6-,11-10+
InChI Key BXJHOKLLMOYSRQ-JFEAUALZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H32O2
Molecular Weight 280.40 g/mol
Exact Mass 280.240230259 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.58
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 13

Synonyms

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7,11-Hexadecadien-1-ol, acetate, (Z,E)-
[(7E,11Z)-hexadeca-7,11-dienyl] acetate
trans-cis-7,11-hexadecadienylacetate
UNII-4EZ06Y14VL
(E,Z)-7,11-Hexadecadien-1-yl acetate
AI3-36135
4EZ06Y14VL
7,11-Hexadecadien-1-yl acetate, (7E,11Z)-
(E,Z)-7,11-hexadecadienyl acetate
7,11-Hexadecadien-1-ol, acetate (stereoisomer unspec.)
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 7,11-Hexadecadien-1-ol, acetate, (Z,E)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9973 99.73%
Caco-2 + 0.8209 82.09%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Plasma membrane 0.4591 45.91%
OATP2B1 inhibitior - 0.8508 85.08%
OATP1B1 inhibitior + 0.8721 87.21%
OATP1B3 inhibitior + 0.8915 89.15%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6243 62.43%
P-glycoprotein inhibitior - 0.7378 73.78%
P-glycoprotein substrate - 0.9485 94.85%
CYP3A4 substrate - 0.5614 56.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
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 - 0.8893 88.93%
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 + 0.8519 85.19%
Skin irritation + 0.6057 60.57%
Skin corrosion - 0.9939 99.39%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7602 76.02%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation + 0.8576 85.76%
Respiratory toxicity - 0.9778 97.78%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.6896 68.96%
Acute Oral Toxicity (c) III 0.8627 86.27%
Estrogen receptor binding - 0.8203 82.03%
Androgen receptor binding - 0.6843 68.43%
Thyroid receptor binding + 0.6483 64.83%
Glucocorticoid receptor binding - 0.6526 65.26%
Aromatase binding - 0.8361 83.61%
PPAR gamma + 0.6312 63.12%
Honey bee toxicity - 0.9811 98.11%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity + 0.8524 85.24%
Fish aquatic toxicity + 0.9786 97.86%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3060 Q9Y345 Glycine transporter 2 97.09% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.58% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.95% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.52% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.81% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.51% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.86% 92.08%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.01% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.62% 94.45%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 83.06% 90.75%
CHEMBL1781 P11387 DNA topoisomerase I 82.68% 97.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.20% 89.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.04% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Bupleurum chinense
Bupleurum falcatum
Bupleurum scorzonerifolium

Cross-Links

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PubChem 5363282
NPASS NPC23129