Amathaspiramide C
| Internal ID | 79127adb-8045-4498-ad90-264925829005 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines |
| IUPAC Name | (5S,8R,9R)-9-(2,4-dibromo-5-methoxyphenyl)-8-hydroxy-7-methyl-1,7-diazaspiro[4.4]nonan-6-one |
| SMILES (Canonical) | CN1C(C(C2(C1=O)CCCN2)C3=CC(=C(C=C3Br)Br)OC)O |
| SMILES (Isomeric) | CN1[C@@H]([C@@H]([C@]2(C1=O)CCCN2)C3=CC(=C(C=C3Br)Br)OC)O |
| InChI | InChI=1S/C15H18Br2N2O3/c1-19-13(20)12(15(14(19)21)4-3-5-18-15)8-6-11(22-2)10(17)7-9(8)16/h6-7,12-13,18,20H,3-5H2,1-2H3/t12-,13+,15-/m0/s1 |
| InChI Key | ZNKJMNWJZBGNNZ-GUTXKFCHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H18Br2N2O3 |
| Molecular Weight | 434.12 g/mol |
| Exact Mass | 433.96637 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL523642 |
| (5S,8R,9R)-9-(2,4-dibromo-5-methoxyphenyl)-8-hydroxy-7-methyl-1,7-diazaspiro[4.4]nonan-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9663 | 96.63% |
| Caco-2 | + | 0.7599 | 75.99% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6541 | 65.41% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9184 | 91.84% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6600 | 66.00% |
| P-glycoprotein inhibitior | - | 0.8795 | 87.95% |
| P-glycoprotein substrate | - | 0.6089 | 60.89% |
| CYP3A4 substrate | + | 0.6289 | 62.89% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | + | 0.3748 | 37.48% |
| CYP3A4 inhibition | - | 0.8466 | 84.66% |
| CYP2C9 inhibition | - | 0.6494 | 64.94% |
| CYP2C19 inhibition | - | 0.6067 | 60.67% |
| CYP2D6 inhibition | - | 0.5374 | 53.74% |
| CYP1A2 inhibition | - | 0.5057 | 50.57% |
| CYP2C8 inhibition | - | 0.8562 | 85.62% |
| CYP inhibitory promiscuity | - | 0.6218 | 62.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7522 | 75.22% |
| Carcinogenicity (trinary) | Non-required | 0.6461 | 64.61% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9835 | 98.35% |
| Skin irritation | - | 0.7775 | 77.75% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8557 | 85.57% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8180 | 81.80% |
| Acute Oral Toxicity (c) | III | 0.6074 | 60.74% |
| Estrogen receptor binding | + | 0.7076 | 70.76% |
| Androgen receptor binding | + | 0.6318 | 63.18% |
| Thyroid receptor binding | + | 0.7582 | 75.82% |
| Glucocorticoid receptor binding | + | 0.7265 | 72.65% |
| Aromatase binding | + | 0.5689 | 56.89% |
| PPAR gamma | + | 0.8009 | 80.09% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6442 | 64.42% |
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 | 98.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.83% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.11% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.03% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.87% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.96% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.76% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.57% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.52% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.00% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.94% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.65% | 97.25% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.30% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.82% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.97% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.75% | 98.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.61% | 95.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.59% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10694112 |
| LOTUS | LTS0049178 |
| wikiData | Q105380106 |