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N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-[(6S)-6-methyloctanoyl]amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide

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 d3612120-f24e-4771-b17c-9cf375188465
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-[(6S)-6-methyloctanoyl]amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H62N6O8/c1-3-27(2)15-7-8-16-30(41)36(44)25-13-5-10-22-34-29(40)18-20-32(43)38(46)26-14-6-11-23-35-28(39)17-19-31(42)37(45)24-12-4-9-21-33/h27,44-46H,3-26,33H2,1-2H3,(H,34,40)(H,35,39)/t27-/m0/s1
InChI Key PKYKIQVOHLVTOP-MHZLTWQESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H62N6O8
Molecular Weight 658.90 g/mol
Exact Mass 658.46291296 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 3.51
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy-[(6S)-6-methyloctanoyl]amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6171 61.71%
Caco-2 - 0.8488 84.88%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4880 48.80%
OATP2B1 inhibitior + 0.5657 56.57%
OATP1B1 inhibitior + 0.9287 92.87%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7340 73.40%
P-glycoprotein inhibitior + 0.6963 69.63%
P-glycoprotein substrate + 0.6674 66.74%
CYP3A4 substrate + 0.5756 57.56%
CYP2C9 substrate - 0.6276 62.76%
CYP2D6 substrate - 0.7744 77.44%
CYP3A4 inhibition - 0.6780 67.80%
CYP2C9 inhibition - 0.8285 82.85%
CYP2C19 inhibition - 0.7869 78.69%
CYP2D6 inhibition - 0.8988 89.88%
CYP1A2 inhibition - 0.8470 84.70%
CYP2C8 inhibition - 0.9270 92.70%
CYP inhibitory promiscuity - 0.9783 97.83%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.5053 50.53%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.8802 88.02%
Skin irritation - 0.7783 77.83%
Skin corrosion - 0.9123 91.23%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6670 66.70%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6158 61.58%
skin sensitisation - 0.8543 85.43%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6889 68.89%
Acute Oral Toxicity (c) III 0.6311 63.11%
Estrogen receptor binding + 0.7186 71.86%
Androgen receptor binding + 0.5785 57.85%
Thyroid receptor binding + 0.5744 57.44%
Glucocorticoid receptor binding + 0.6037 60.37%
Aromatase binding + 0.6503 65.03%
PPAR gamma + 0.6440 64.40%
Honey bee toxicity - 0.9203 92.03%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.4096 40.96%

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 97.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 97.10% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.55% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.25% 97.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.87% 97.21%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.86% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.60% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.48% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 89.85% 100.00%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 89.58% 92.26%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.55% 89.34%
CHEMBL221 P23219 Cyclooxygenase-1 88.12% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.57% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 86.53% 93.18%
CHEMBL3401 O75469 Pregnane X receptor 85.41% 94.73%
CHEMBL2664 P23526 Adenosylhomocysteinase 85.14% 86.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.08% 96.47%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.96% 97.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.89% 91.11%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 84.30% 96.28%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.98% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.86% 94.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.36% 92.86%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.65% 96.25%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.33% 96.67%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 81.78% 95.55%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.68% 89.33%
CHEMBL220 P22303 Acetylcholinesterase 81.33% 94.45%
CHEMBL2885 P07451 Carbonic anhydrase III 81.20% 87.45%

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 162821090
LOTUS LTS0193632
wikiData Q105210761