3,7-Dimethylocta-2,6-dienenitrile

Details

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Internal ID ce2dfd83-5d2e-47a1-9eca-4a5595a3b983
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
IUPAC Name (2E)-3,7-dimethylocta-2,6-dienenitrile
SMILES (Canonical) CC(=CCCC(=CC#N)C)C
SMILES (Isomeric) CC(=CCC/C(=C/C#N)/C)C
InChI InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7+
InChI Key HLCSDJLATUNSSI-JXMROGBWSA-N
Popularity 35 references in papers

Physical and Chemical Properties

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Molecular Formula C10H15N
Molecular Weight 149.23 g/mol
Exact Mass 149.120449483 g/mol
Topological Polar Surface Area (TPSA) 23.80 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.20
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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5146-66-7
Geranyl nitrile
Geranonitrile
Citralva
3,7-Dimethyl-2,6-octadienenitrile
5585-39-7
(E)-3,7-Dimethyl-2,6-octadienenitrile
(2E)-3,7-dimethylocta-2,6-dienenitrile
2,6-Octadienenitrile, 3,7-dimethyl-, (2E)-
UNII-MS598KEL3M
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3,7-Dimethylocta-2,6-dienenitrile

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9881 98.81%
Caco-2 + 0.7857 78.57%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Nucleus 0.7461 74.61%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.9324 93.24%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7662 76.62%
P-glycoprotein inhibitior - 0.9822 98.22%
P-glycoprotein substrate - 0.9658 96.58%
CYP3A4 substrate - 0.6161 61.61%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate - 0.7718 77.18%
CYP3A4 inhibition - 0.9434 94.34%
CYP2C9 inhibition - 0.8962 89.62%
CYP2C19 inhibition - 0.9004 90.04%
CYP2D6 inhibition - 0.9144 91.44%
CYP1A2 inhibition - 0.7016 70.16%
CYP2C8 inhibition - 0.9666 96.66%
CYP inhibitory promiscuity - 0.6267 62.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.5650 56.50%
Eye corrosion + 0.6164 61.64%
Eye irritation + 0.8998 89.98%
Skin irritation + 0.8372 83.72%
Skin corrosion - 0.7116 71.16%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6486 64.86%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.6823 68.23%
skin sensitisation + 0.8907 89.07%
Respiratory toxicity - 0.9444 94.44%
Reproductive toxicity - 0.8556 85.56%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity + 0.7050 70.50%
Acute Oral Toxicity (c) III 0.7753 77.53%
Estrogen receptor binding - 0.9709 97.09%
Androgen receptor binding - 0.8713 87.13%
Thyroid receptor binding - 0.9345 93.45%
Glucocorticoid receptor binding - 0.8173 81.73%
Aromatase binding - 0.8108 81.08%
PPAR gamma - 0.8862 88.62%
Honey bee toxicity - 0.6666 66.66%
Biodegradation + 0.6750 67.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8826 88.26%

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
CHEMBL221 P23219 Cyclooxygenase-1 90.20% 90.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.23% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.02% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.53% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.42% 95.58%
CHEMBL1871 P10275 Androgen Receptor 80.76% 96.43%
CHEMBL3401 O75469 Pregnane X receptor 80.27% 94.73%

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.
Perilla frutescens

Cross-Links

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PubChem 1551246
NPASS NPC158557