13-Docosen-1-amine, (13Z)-

Details

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Internal ID c36ee886-e114-43e8-a901-05d83d1b729f
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Primary amines > Monoalkylamines
IUPAC Name (Z)-docos-13-en-1-amine
SMILES (Canonical) CCCCCCCCC=CCCCCCCCCCCCCN
SMILES (Isomeric) CCCCCCCC/C=C\CCCCCCCCCCCCN
InChI InChI=1S/C22H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h9-10H,2-8,11-23H2,1H3/b10-9-
InChI Key SYWDPPFYAMFYQQ-KTKRTIGZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H45N
Molecular Weight 323.60 g/mol
Exact Mass 323.355200440 g/mol
Topological Polar Surface Area (TPSA) 26.00 Ų
XlogP 9.80
Atomic LogP (AlogP) 7.54
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 19

Synonyms

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26398-95-8
erucylamine
erucyl amine
(Z)-docos-13-en-1-amine
SCHEMBL164964
DTXSID70885346
SYWDPPFYAMFYQQ-KTKRTIGZSA-N

2D Structure

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2D Structure of 13-Docosen-1-amine, (13Z)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9894 98.94%
Caco-2 + 0.6713 67.13%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.9383 93.83%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8837 88.37%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.8114 81.14%
P-glycoprotein inhibitior - 0.8074 80.74%
P-glycoprotein substrate - 0.8872 88.72%
CYP3A4 substrate - 0.7101 71.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4092 40.92%
CYP3A4 inhibition - 0.9183 91.83%
CYP2C9 inhibition - 0.9232 92.32%
CYP2C19 inhibition - 0.8787 87.87%
CYP2D6 inhibition - 0.7115 71.15%
CYP1A2 inhibition + 0.6604 66.04%
CYP2C8 inhibition - 0.9047 90.47%
CYP inhibitory promiscuity - 0.7714 77.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.6924 69.24%
Eye corrosion + 0.9828 98.28%
Eye irritation + 0.9014 90.14%
Skin irritation + 0.8821 88.21%
Skin corrosion + 0.9670 96.70%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6249 62.49%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.7441 74.41%
skin sensitisation + 0.7616 76.16%
Respiratory toxicity + 0.9778 97.78%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.5632 56.32%
Acute Oral Toxicity (c) III 0.8354 83.54%
Estrogen receptor binding + 0.6084 60.84%
Androgen receptor binding - 0.6533 65.33%
Thyroid receptor binding + 0.6763 67.63%
Glucocorticoid receptor binding - 0.7781 77.81%
Aromatase binding - 0.6359 63.59%
PPAR gamma + 0.6414 64.14%
Honey bee toxicity - 0.9877 98.77%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity + 0.9800 98.00%
Fish aquatic toxicity + 0.9162 91.62%

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
CHEMBL2885 P07451 Carbonic anhydrase III 94.11% 87.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.08% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 93.73% 89.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.09% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.04% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.59% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.73% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.59% 96.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.19% 85.94%
CHEMBL4581 P52732 Kinesin-like protein 1 87.10% 93.18%
CHEMBL2581 P07339 Cathepsin D 86.24% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 86.06% 90.17%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.17% 91.38%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.90% 97.21%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.87% 94.01%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.54% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 80.63% 97.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.28% 91.11%
CHEMBL2664 P23526 Adenosylhomocysteinase 80.08% 86.67%

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.
Panax ginseng

Cross-Links

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PubChem 20841368
LOTUS LTS0117415
wikiData Q82863966