Psammaplysene D
| Internal ID | c2809b21-95d9-40da-a7c1-3a026c7121d0 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives |
| IUPAC Name | (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-N-methylprop-2-enamide |
| SMILES (Canonical) | CN(C)CCCOC1=C(C=C(C=C1Br)C=CC(=O)N(C)CCCOC2=C(C=C(C=C2Br)CCN(C)C)Br)Br |
| SMILES (Isomeric) | CN(C)CCCOC1=C(C=C(C=C1Br)/C=C/C(=O)N(C)CCCOC2=C(C=C(C=C2Br)CCN(C)C)Br)Br |
| InChI | InChI=1S/C28H37Br4N3O3/c1-33(2)11-6-14-37-27-22(29)16-20(17-23(27)30)8-9-26(36)35(5)12-7-15-38-28-24(31)18-21(19-25(28)32)10-13-34(3)4/h8-9,16-19H,6-7,10-15H2,1-5H3/b9-8+ |
| InChI Key | YAKDQOSJNFRMRB-CMDGGOBGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H37Br4N3O3 |
| Molecular Weight | 783.20 g/mol |
| Exact Mass | 782.95274 g/mol |
| Topological Polar Surface Area (TPSA) | 45.20 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| (E)-N-(3-(2,6-dibromo-4-(2-(dimethylamino)ethyl)phenoxy)propyl)-3-(3,5-dibromo-4-(3-(dimethylamino)propoxy)phenyl)-N-methylprop-2-enamide |
| (E)-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-3-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-N-methylprop-2-enamide |
| RefChem:176842 |
| 1000582-60-4 |
| CHEMBL251626 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.7583 | 75.83% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8820 | 88.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8774 | 87.74% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.8311 | 83.11% |
| P-glycoprotein substrate | - | 0.7286 | 72.86% |
| CYP3A4 substrate | + | 0.6804 | 68.04% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.6901 | 69.01% |
| CYP3A4 inhibition | + | 0.5718 | 57.18% |
| CYP2C9 inhibition | - | 0.7356 | 73.56% |
| CYP2C19 inhibition | - | 0.5395 | 53.95% |
| CYP2D6 inhibition | - | 0.5657 | 56.57% |
| CYP1A2 inhibition | + | 0.6691 | 66.91% |
| CYP2C8 inhibition | - | 0.5734 | 57.34% |
| CYP inhibitory promiscuity | + | 0.6146 | 61.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7782 | 77.82% |
| Carcinogenicity (trinary) | Non-required | 0.5613 | 56.13% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9289 | 92.89% |
| Skin irritation | - | 0.7947 | 79.47% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7936 | 79.36% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8107 | 81.07% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9402 | 94.02% |
| Acute Oral Toxicity (c) | III | 0.6895 | 68.95% |
| Estrogen receptor binding | + | 0.8033 | 80.33% |
| Androgen receptor binding | + | 0.7080 | 70.80% |
| Thyroid receptor binding | + | 0.5865 | 58.65% |
| Glucocorticoid receptor binding | + | 0.6835 | 68.35% |
| Aromatase binding | + | 0.6550 | 65.50% |
| PPAR gamma | + | 0.5701 | 57.01% |
| Honey bee toxicity | - | 0.8451 | 84.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.09% | 83.57% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.23% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.54% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.84% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.83% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.60% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.60% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.97% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.92% | 86.92% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.93% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.51% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24179853 |
| LOTUS | LTS0116227 |
| wikiData | Q105345433 |