Homospermidine Cmp-578
| Internal ID | cabd8361-82f0-4b9f-b181-43ed8fe347b2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide |
| SMILES (Canonical) | CCCCC(=O)NCCCCN(CCCCNC(=O)CCCC)C(=O)CCCCC=CCCCCCCCC(C)C |
| SMILES (Isomeric) | CCCCC(=O)NCCCCN(CCCCNC(=O)CCCC)C(=O)CCCC/C=C/CCCCCCCC(C)C |
| InChI | InChI=1S/C35H67N3O3/c1-5-7-25-33(39)36-28-20-22-30-38(31-23-21-29-37-34(40)26-8-6-2)35(41)27-19-17-15-13-11-9-10-12-14-16-18-24-32(3)4/h11,13,32H,5-10,12,14-31H2,1-4H3,(H,36,39)(H,37,40)/b13-11+ |
| InChI Key | CJJUXKQCHUTWFT-ACCUITESSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H67N3O3 |
| Molecular Weight | 577.90 g/mol |
| Exact Mass | 577.51824301 g/mol |
| Topological Polar Surface Area (TPSA) | 78.50 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 8.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 29 |
| N-{(N-(pentanoyl)-butanamide)-(6E-15-methyl-hexadecenoyl)}butanyl pentanamide |
| N-{(N-(pentanoyl)-butanamide)-(6E-15-methyl-hexadecenoyl)butanyl pentanoyl amine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9373 | 93.73% |
| Caco-2 | - | 0.7921 | 79.21% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4865 | 48.65% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8546 | 85.46% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9612 | 96.12% |
| P-glycoprotein inhibitior | + | 0.7138 | 71.38% |
| P-glycoprotein substrate | + | 0.5731 | 57.31% |
| CYP3A4 substrate | + | 0.6068 | 60.68% |
| 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 | - | 0.9303 | 93.03% |
| 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 | - | 0.8589 | 85.89% |
| Skin irritation | - | 0.7484 | 74.84% |
| Skin corrosion | - | 0.5925 | 59.25% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6975 | 69.75% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5550 | 55.50% |
| skin sensitisation | - | 0.8881 | 88.81% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.9053 | 90.53% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5940 | 59.40% |
| Acute Oral Toxicity (c) | III | 0.5936 | 59.36% |
| Estrogen receptor binding | + | 0.6691 | 66.91% |
| Androgen receptor binding | + | 0.5274 | 52.74% |
| Thyroid receptor binding | + | 0.5804 | 58.04% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5596 | 55.96% |
| PPAR gamma | + | 0.5617 | 56.17% |
| Honey bee toxicity | - | 0.9352 | 93.52% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7824 | 78.24% |
| Fish aquatic toxicity | + | 0.7805 | 78.05% |
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 | 99.05% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.70% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.11% | 97.29% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.52% | 85.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.32% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.84% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.05% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.06% | 93.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.70% | 93.10% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.42% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.39% | 89.34% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.42% | 85.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.23% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.91% | 90.71% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 89.53% | 86.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.57% | 96.47% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.76% | 96.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.60% | 96.38% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 87.54% | 89.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.33% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.31% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.09% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.99% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.38% | 97.21% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.99% | 95.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.61% | 97.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.61% | 98.03% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 85.36% | 92.26% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.20% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.09% | 94.33% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.51% | 96.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.11% | 95.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.86% | 90.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.77% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.65% | 98.75% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.55% | 95.00% |
| CHEMBL240 | Q12809 | HERG | 82.21% | 89.76% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.77% | 91.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.58% | 91.19% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.24% | 95.93% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.15% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.06% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.01% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.00% | 90.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.51% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.47% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585685 |
| LOTUS | LTS0141906 |
| wikiData | Q77489360 |