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Homospermidine Cmp-564

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 9724e7ca-8aa5-41f9-8750-1101e6dd3a28
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name (E)-15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide
SMILES (Canonical) CCCCC(=O)NCCCCN(CCCCNC(=O)C(C)C)C(=O)CCCCC=CCCCCCCCC(C)C
SMILES (Isomeric) CCCCC(=O)NCCCCN(CCCCNC(=O)C(C)C)C(=O)CCCC/C=C/CCCCCCCC(C)C
InChI InChI=1S/C34H65N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h10,12,30-31H,6-9,11,13-29H2,1-5H3,(H,35,38)(H,36,40)/b12-10+
InChI Key ZMEIKLBAVVAOTG-ZRDIBKRKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H65N3O3
Molecular Weight 563.90 g/mol
Exact Mass 563.50259294 g/mol
Topological Polar Surface Area (TPSA) 78.50 Ų
XlogP 8.80
Atomic LogP (AlogP) 7.96
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 27

Synonyms

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CHEBI:187464
N-(4-isobutyramidobutyl)-15-methyl-N-(4-pentanamidobutyl)hexadec-6E-enamide
N-{(N-(isopropanoyl)-butanamide)-(6E-15-methyl-hexadecenoyl)}butanyl pentanamide
N-{(N-(isopropanoyl)-butanamide)-(6E-15-methyl-hexadecenoyl)}butanyl pentanoyl amine
(E)-15-methyl-N-[4-(2-methylpropanoylamino)butyl]-N-[4-(pentanoylamino)butyl]hexadec-6-enamide

2D Structure

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2D Structure of Homospermidine Cmp-564

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9373 93.73%
Caco-2 - 0.7725 77.25%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.4865 48.65%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8615 86.15%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9654 96.54%
P-glycoprotein inhibitior + 0.7178 71.78%
P-glycoprotein substrate + 0.6345 63.45%
CYP3A4 substrate + 0.6347 63.47%
CYP2C9 substrate - 0.7947 79.47%
CYP2D6 substrate - 0.8567 85.67%
CYP3A4 inhibition - 0.7479 74.79%
CYP2C9 inhibition - 0.9090 90.90%
CYP2C19 inhibition - 0.8727 87.27%
CYP2D6 inhibition - 0.9093 90.93%
CYP1A2 inhibition - 0.8739 87.39%
CYP2C8 inhibition - 0.8712 87.12%
CYP inhibitory promiscuity - 0.9675 96.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.6569 65.69%
Eye corrosion - 0.9125 91.25%
Eye irritation - 0.8712 87.12%
Skin irritation - 0.7484 74.84%
Skin corrosion - 0.5925 59.25%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3918 39.18%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.9053 90.53%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5936 59.36%
Estrogen receptor binding + 0.6004 60.04%
Androgen receptor binding + 0.6410 64.10%
Thyroid receptor binding + 0.5396 53.96%
Glucocorticoid receptor binding + 0.5641 56.41%
Aromatase binding - 0.5579 55.79%
PPAR gamma + 0.5300 53.00%
Honey bee toxicity - 0.9109 91.09%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.8124 81.24%
Fish aquatic toxicity + 0.7805 78.05%

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 99.39% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.72% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.08% 97.29%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.22% 85.31%
CHEMBL221 P23219 Cyclooxygenase-1 93.97% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.72% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.01% 89.34%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.89% 93.10%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.39% 95.17%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 91.82% 89.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 91.77% 96.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.59% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.41% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.33% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.16% 85.94%
CHEMBL240 Q12809 HERG 91.01% 89.76%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.93% 97.21%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.05% 100.00%
CHEMBL2664 P23526 Adenosylhomocysteinase 89.53% 86.67%
CHEMBL230 P35354 Cyclooxygenase-2 89.05% 89.63%
CHEMBL2514 O95665 Neurotensin receptor 2 88.80% 100.00%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 88.58% 92.26%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.16% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 87.01% 94.73%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.62% 95.71%
CHEMBL1829 O15379 Histone deacetylase 3 86.19% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.56% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.29% 91.81%
CHEMBL1914 P06276 Butyrylcholinesterase 85.15% 95.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.99% 96.47%
CHEMBL4179 P45984 c-Jun N-terminal kinase 2 84.83% 90.75%
CHEMBL1781 P11387 DNA topoisomerase I 84.82% 97.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.60% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.32% 95.89%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.25% 96.25%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.17% 96.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.07% 94.66%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.95% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.63% 90.08%
CHEMBL299 P17252 Protein kinase C alpha 83.31% 98.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.19% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 82.98% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.59% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.27% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.94% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.44% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.15% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 80.38% 92.50%
CHEMBL1968 P07099 Epoxide hydrolase 1 80.22% 98.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.18% 99.23%

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 139588069
LOTUS LTS0254234
wikiData Q105379391