8Z-Heptadecene

Details

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Internal ID 9de23018-5979-4ee0-bcf0-3c46661cce0b
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons
IUPAC Name (Z)-heptadec-8-ene
SMILES (Canonical) CCCCCCCCC=CCCCCCCC
SMILES (Isomeric) CCCCCCCC/C=C\CCCCCCC
InChI InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h15,17H,3-14,16H2,1-2H3/b17-15-
InChI Key BIQKRILZMDQPHI-ICFOKQHNSA-N
Popularity 46 references in papers

Physical and Chemical Properties

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Molecular Formula C17H34
Molecular Weight 238.50 g/mol
Exact Mass 238.266051085 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 8.50
Atomic LogP (AlogP) 6.65
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 13

Synonyms

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(Z)-heptadec-8-ene
(Z)-8-Heptadecene
(8Z)-heptadec-8-ene
8-Heptadecene, (8Z)-
cis-8-Heptadecene
BIQKRILZMDQPHI-ICFOKQHNSA-N
CHEBI:169689
LMFA11000102

2D Structure

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2D Structure of 8Z-Heptadecene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9924 99.24%
Caco-2 + 0.9833 98.33%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.4683 46.83%
OATP2B1 inhibitior - 0.8478 84.78%
OATP1B1 inhibitior + 0.8456 84.56%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.6646 66.46%
P-glycoprotein inhibitior - 0.9022 90.22%
P-glycoprotein substrate - 0.9596 95.96%
CYP3A4 substrate - 0.7252 72.52%
CYP2C9 substrate - 0.8202 82.02%
CYP2D6 substrate - 0.7454 74.54%
CYP3A4 inhibition - 0.9849 98.49%
CYP2C9 inhibition - 0.9314 93.14%
CYP2C19 inhibition - 0.9425 94.25%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition + 0.5051 50.51%
CYP2C8 inhibition - 0.9446 94.46%
CYP inhibitory promiscuity - 0.6865 68.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.5827 58.27%
Eye corrosion + 0.9822 98.22%
Eye irritation + 0.9898 98.98%
Skin irritation + 0.8759 87.59%
Skin corrosion - 0.9834 98.34%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6515 65.15%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5066 50.66%
skin sensitisation + 0.9753 97.53%
Respiratory toxicity - 0.9667 96.67%
Reproductive toxicity - 0.9970 99.70%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.8244 82.44%
Estrogen receptor binding - 0.8041 80.41%
Androgen receptor binding - 0.7773 77.73%
Thyroid receptor binding + 0.5490 54.90%
Glucocorticoid receptor binding - 0.8615 86.15%
Aromatase binding - 0.8457 84.57%
PPAR gamma + 0.6932 69.32%
Honey bee toxicity - 0.9896 98.96%
Biodegradation + 0.9000 90.00%
Crustacea aquatic toxicity + 0.9653 96.53%
Fish aquatic toxicity + 0.9908 99.08%

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
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.10% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 94.83% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.32% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.91% 92.86%
CHEMBL2581 P07339 Cathepsin D 90.50% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.29% 97.29%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.77% 91.81%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.15% 85.94%
CHEMBL2885 P07451 Carbonic anhydrase III 84.92% 87.45%
CHEMBL1781 P11387 DNA topoisomerase I 84.48% 97.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.58% 96.09%
CHEMBL1907 P15144 Aminopeptidase N 81.78% 93.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.08% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 80.59% 90.17%

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.
Angelica acutiloba
Angelica gigas
Angelica sinensis
Asarum heterotropoides
Asarum sieboldii

Cross-Links

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PubChem 5352243
NPASS NPC87682