N-(2-methylpropyl)octadeca-2,4,8,10,14-pentaen-12-ynamide

Details

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Internal ID fbff2fd5-d249-4cb9-a76a-5599de564022
Taxonomy Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids
IUPAC Name N-(2-methylpropyl)octadeca-2,4,8,10,14-pentaen-12-ynamide
SMILES (Canonical) CCCC=CC#CC=CC=CCCC=CC=CC(=O)NCC(C)C
SMILES (Isomeric) CCCC=CC#CC=CC=CCCC=CC=CC(=O)NCC(C)C
InChI InChI=1S/C22H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,14-15,20H2,1-3H3,(H,23,24)
InChI Key UZBWCKBPXRODJT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H31NO
Molecular Weight 325.50 g/mol
Exact Mass 325.240564612 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.12
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(2-methylpropyl)octadeca-2,4,8,10,14-pentaen-12-ynamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9912 99.12%
Caco-2 + 0.5249 52.49%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.3758 37.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8864 88.64%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7258 72.58%
P-glycoprotein inhibitior - 0.4810 48.10%
P-glycoprotein substrate - 0.7012 70.12%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate - 0.8864 88.64%
CYP3A4 inhibition - 0.9494 94.94%
CYP2C9 inhibition - 0.7610 76.10%
CYP2C19 inhibition - 0.8500 85.00%
CYP2D6 inhibition - 0.9548 95.48%
CYP1A2 inhibition - 0.5938 59.38%
CYP2C8 inhibition - 0.8485 84.85%
CYP inhibitory promiscuity - 0.7448 74.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.4865 48.65%
Eye corrosion + 0.6356 63.56%
Eye irritation - 0.9800 98.00%
Skin irritation - 0.6805 68.05%
Skin corrosion - 0.8474 84.74%
Ames mutagenesis - 0.7137 71.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7639 76.39%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.7945 79.45%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.6778 67.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.6279 62.79%
Acute Oral Toxicity (c) III 0.7166 71.66%
Estrogen receptor binding + 0.6420 64.20%
Androgen receptor binding - 0.6293 62.93%
Thyroid receptor binding + 0.6813 68.13%
Glucocorticoid receptor binding + 0.5728 57.28%
Aromatase binding + 0.5849 58.49%
PPAR gamma + 0.7160 71.60%
Honey bee toxicity - 0.9005 90.05%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.6179 61.79%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.92% 96.38%
CHEMBL2581 P07339 Cathepsin D 93.77% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.65% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.09% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 89.45% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 89.13% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.68% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.84% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.24% 97.29%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.49% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.92% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 84.20% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.63% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.53% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.38% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.09% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 82.02% 94.73%
CHEMBL230 P35354 Cyclooxygenase-2 81.16% 89.63%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.12% 97.47%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.04% 80.00%

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.
Heliopsis buphthalmoides

Cross-Links

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PubChem 162857989
LOTUS LTS0013860
wikiData Q105282097