N1,N5,N10-Tris-trans-p-coumaroylspermine
| Internal ID | d16102cb-269e-4c8a-aea5-51972a33b8bf |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | (E)-N-[3-[4-[3-aminopropyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(4-hydroxyphenyl)prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H44N4O6/c38-23-3-27-40(36(46)21-12-30-7-16-33(43)17-8-30)25-1-2-26-41(37(47)22-13-31-9-18-34(44)19-10-31)28-4-24-39-35(45)20-11-29-5-14-32(42)15-6-29/h5-22,42-44H,1-4,23-28,38H2,(H,39,45)/b20-11+,21-12+,22-13+ |
| InChI Key | ZCAPOTKWNMCAIB-YUXOBOFSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H44N4O6 |
| Molecular Weight | 640.80 g/mol |
| Exact Mass | 640.32608514 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| (2E)-N-(3-((2E)-N-(4-((2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido)butyl)-3-(4-hydroxyphenyl)prop-2-enamido)propyl)-3-(4-hydroxyphenyl)prop-2-enamide |
| (2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide |
| RefChem:1092163 |
| 402598-51-0 |
| CHEBI:176269 |
| (E)-N-[3-[4-[3-aminopropyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(4-hydroxyphenyl)prop-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9494 | 94.94% |
| Caco-2 | - | 0.8674 | 86.74% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7372 | 73.72% |
| OATP2B1 inhibitior | - | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9375 | 93.75% |
| P-glycoprotein inhibitior | + | 0.8391 | 83.91% |
| P-glycoprotein substrate | + | 0.6273 | 62.73% |
| CYP3A4 substrate | + | 0.5276 | 52.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7747 | 77.47% |
| CYP3A4 inhibition | + | 0.7359 | 73.59% |
| CYP2C9 inhibition | - | 0.8933 | 89.33% |
| CYP2C19 inhibition | - | 0.8580 | 85.80% |
| CYP2D6 inhibition | - | 0.7757 | 77.57% |
| CYP1A2 inhibition | - | 0.9115 | 91.15% |
| CYP2C8 inhibition | - | 0.5804 | 58.04% |
| CYP inhibitory promiscuity | - | 0.9215 | 92.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7528 | 75.28% |
| Carcinogenicity (trinary) | Non-required | 0.5643 | 56.43% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9267 | 92.67% |
| Skin irritation | - | 0.7684 | 76.84% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6537 | 65.37% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9022 | 90.22% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7082 | 70.82% |
| Acute Oral Toxicity (c) | III | 0.6639 | 66.39% |
| Estrogen receptor binding | + | 0.7647 | 76.47% |
| Androgen receptor binding | + | 0.8804 | 88.04% |
| Thyroid receptor binding | + | 0.5605 | 56.05% |
| Glucocorticoid receptor binding | + | 0.6036 | 60.36% |
| Aromatase binding | + | 0.5361 | 53.61% |
| PPAR gamma | + | 0.7276 | 72.76% |
| Honey bee toxicity | - | 0.9187 | 91.87% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8757 | 87.57% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.02% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.53% | 96.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 88.68% | 85.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.36% | 89.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.74% | 83.82% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.70% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.23% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.81% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.54% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.08% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.47% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.01% | 86.33% |
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