Psammaplysene C
| Internal ID | ac698f20-4e26-41b6-abbb-d02d0a5dc256 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives |
| IUPAC Name | (E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-N-methylprop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38Br3N3O3/c1-32(2)13-6-16-36-26-10-8-21(18-23(26)29)9-11-27(35)34(5)14-7-17-37-28-24(30)19-22(20-25(28)31)12-15-33(3)4/h8-11,18-20H,6-7,12-17H2,1-5H3/b11-9+ |
| InChI Key | AWJCEHBDNXBPBM-PKNBQFBNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38Br3N3O3 |
| Molecular Weight | 704.30 g/mol |
| Exact Mass | 703.04428 g/mol |
| Topological Polar Surface Area (TPSA) | 45.30 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| CHEMBL400771 |
| (E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]-N-[3-[2,6-dibromo-4-[2-(dimethylamino)ethyl]phenoxy]propyl]-N-methylprop-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.7239 | 72.39% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8820 | 88.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8798 | 87.98% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9868 | 98.68% |
| P-glycoprotein inhibitior | + | 0.8472 | 84.72% |
| P-glycoprotein substrate | - | 0.6171 | 61.71% |
| CYP3A4 substrate | + | 0.6996 | 69.96% |
| 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 | + | 0.6962 | 69.62% |
| 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 | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.7947 | 79.47% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8101 | 81.01% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8107 | 81.07% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9639 | 96.39% |
| Acute Oral Toxicity (c) | III | 0.6895 | 68.95% |
| Estrogen receptor binding | + | 0.8140 | 81.40% |
| Androgen receptor binding | + | 0.9037 | 90.37% |
| Thyroid receptor binding | + | 0.6089 | 60.89% |
| Glucocorticoid receptor binding | + | 0.7188 | 71.88% |
| Aromatase binding | + | 0.6370 | 63.70% |
| PPAR gamma | + | 0.5170 | 51.70% |
| Honey bee toxicity | - | 0.8354 | 83.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.11% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 95.12% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.97% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.62% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.31% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.62% | 83.57% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.39% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.32% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.64% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.04% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.12% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.77% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.64% | 95.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.21% | 89.62% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.32% | 80.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24179740 |
| LOTUS | LTS0068596 |
| wikiData | Q104920065 |