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N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3e8b5809-9b1c-4bb7-a499-0af121903fe4
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines
IUPAC Name N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H40N2/c1-5-21(2)17-15-13-11-9-7-6-8-10-12-14-16-19-23(4)20-18-22-3/h15,17,21-22H,5-10,12,14,16,18-20H2,1-4H3/b17-15-/t21-/m1/s1
InChI Key LWKDZEJEHVOOAP-NUTQULCTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H40N2
Molecular Weight 320.60 g/mol
Exact Mass 320.319149284 g/mol
Topological Polar Surface Area (TPSA) 15.30 Ų
XlogP 6.30
Atomic LogP (AlogP) 4.86
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N,N'-dimethyl-N'-[(Z,14R)-14-methylhexadec-12-en-10-ynyl]ethane-1,2-diamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9003 90.03%
Caco-2 + 0.6844 68.44%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.9057 90.57%
OATP2B1 inhibitior - 0.8552 85.52%
OATP1B1 inhibitior + 0.8428 84.28%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.4819 48.19%
P-glycoprotein inhibitior - 0.7500 75.00%
P-glycoprotein substrate - 0.5203 52.03%
CYP3A4 substrate + 0.5940 59.40%
CYP2C9 substrate + 0.6106 61.06%
CYP2D6 substrate + 0.3898 38.98%
CYP3A4 inhibition - 0.9802 98.02%
CYP2C9 inhibition - 0.9032 90.32%
CYP2C19 inhibition - 0.9015 90.15%
CYP2D6 inhibition - 0.9035 90.35%
CYP1A2 inhibition - 0.6690 66.90%
CYP2C8 inhibition - 0.9266 92.66%
CYP inhibitory promiscuity - 0.9381 93.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.6109 61.09%
Eye corrosion + 0.8138 81.38%
Eye irritation - 0.9245 92.45%
Skin irritation + 0.6798 67.98%
Skin corrosion + 0.9566 95.66%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6633 66.33%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7772 77.72%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.8145 81.45%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6179 61.79%
Acute Oral Toxicity (c) III 0.7765 77.65%
Estrogen receptor binding + 0.6394 63.94%
Androgen receptor binding - 0.8098 80.98%
Thyroid receptor binding + 0.7957 79.57%
Glucocorticoid receptor binding - 0.5131 51.31%
Aromatase binding - 0.5164 51.64%
PPAR gamma + 0.6834 68.34%
Honey bee toxicity - 0.7177 71.77%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.7433 74.33%

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
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.42% 92.86%
CHEMBL2581 P07339 Cathepsin D 95.39% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.75% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.33% 96.38%
CHEMBL202 P00374 Dihydrofolate reductase 93.49% 89.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.51% 99.17%
CHEMBL2885 P07451 Carbonic anhydrase III 91.08% 87.45%
CHEMBL221 P23219 Cyclooxygenase-1 89.86% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 88.20% 98.59%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 86.55% 96.67%
CHEMBL321 P14780 Matrix metalloproteinase 9 86.40% 92.12%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 85.51% 81.88%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.88% 89.34%
CHEMBL2916 O14746 Telomerase reverse transcriptase 84.45% 90.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.07% 96.25%
CHEMBL4040 P28482 MAP kinase ERK2 83.94% 83.82%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.99% 96.00%
CHEMBL4072 P07858 Cathepsin B 82.82% 93.67%
CHEMBL3837 P07711 Cathepsin L 82.82% 96.61%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 82.80% 85.40%
CHEMBL3401 O75469 Pregnane X receptor 82.22% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 82.10% 97.79%
CHEMBL222 P23975 Norepinephrine transporter 81.79% 96.06%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.22% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.98% 93.10%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.78% 85.30%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.78% 95.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.72% 97.29%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 80.71% 81.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.66% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.41% 96.47%
CHEMBL2514 O95665 Neurotensin receptor 2 80.21% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 163104977
LOTUS LTS0233266
wikiData Q105158362