8-Methyl-1-undecene

Details

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Internal ID 93faf130-64ad-4d7d-8d8a-0293897e7951
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons
IUPAC Name 8-methylundec-1-ene
SMILES (Canonical) CCCC(C)CCCCCC=C
SMILES (Isomeric) CCCC(C)CCCCCC=C
InChI InChI=1S/C12H24/c1-4-6-7-8-9-11-12(3)10-5-2/h4,12H,1,5-11H2,2-3H3
InChI Key KUIGECHVOHJTNQ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C12H24
Molecular Weight 168.32 g/mol
Exact Mass 168.187800766 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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1-Undecene, 8-methyl-
74630-40-3
8-methylundec-1-ene
8-Methyl-1-undecene #
DTXSID80334996
CHEBI:132846
KUIGECHVOHJTNQ-UHFFFAOYSA-N

2D Structure

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2D Structure of 8-Methyl-1-undecene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 + 0.9588 95.88%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.5053 50.53%
OATP2B1 inhibitior - 0.8420 84.20%
OATP1B1 inhibitior + 0.9494 94.94%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8522 85.22%
P-glycoprotein inhibitior - 0.9649 96.49%
P-glycoprotein substrate - 0.8855 88.55%
CYP3A4 substrate - 0.6312 63.12%
CYP2C9 substrate - 0.8110 81.10%
CYP2D6 substrate - 0.7415 74.15%
CYP3A4 inhibition - 0.9785 97.85%
CYP2C9 inhibition - 0.9181 91.81%
CYP2C19 inhibition - 0.9245 92.45%
CYP2D6 inhibition - 0.9367 93.67%
CYP1A2 inhibition - 0.5167 51.67%
CYP2C8 inhibition - 0.9554 95.54%
CYP inhibitory promiscuity - 0.7236 72.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5688 56.88%
Eye corrosion + 0.9745 97.45%
Eye irritation + 0.9546 95.46%
Skin irritation + 0.8056 80.56%
Skin corrosion - 0.9888 98.88%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5746 57.46%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation + 0.9672 96.72%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.5158 51.58%
Acute Oral Toxicity (c) III 0.7993 79.93%
Estrogen receptor binding - 0.8688 86.88%
Androgen receptor binding - 0.9256 92.56%
Thyroid receptor binding - 0.7007 70.07%
Glucocorticoid receptor binding - 0.8382 83.82%
Aromatase binding - 0.8223 82.23%
PPAR gamma - 0.8237 82.37%
Honey bee toxicity - 0.9267 92.67%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9959 99.59%

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
CHEMBL2581 P07339 Cathepsin D 93.31% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 91.46% 90.17%
CHEMBL2885 P07451 Carbonic anhydrase III 90.49% 87.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.94% 97.29%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.16% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.71% 96.09%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 87.70% 85.40%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.88% 96.47%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.33% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.75% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.33% 93.56%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 84.89% 95.00%
CHEMBL1907 P15144 Aminopeptidase N 84.66% 93.31%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.09% 85.94%
CHEMBL242 Q92731 Estrogen receptor beta 81.60% 98.35%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.97% 94.66%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 80.86% 97.34%

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.
Chaenomeles sinensis

Cross-Links

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PubChem 522552
NPASS NPC15387