Amathaspiramide B
| Internal ID | b905eac6-0dea-40ed-9c8f-5bc490932bc2 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines |
| IUPAC Name | (5S,8R,9R)-9-(2,4-dibromo-5-methoxyphenyl)-8-hydroxy-1,7-dimethyl-1,7-diazaspiro[4.4]nonane-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18Br2N2O4/c1-19-14(22)13(8-6-11(24-3)10(18)7-9(8)17)16(15(19)23)5-4-12(21)20(16)2/h6-7,13-14,22H,4-5H2,1-3H3/t13-,14+,16-/m0/s1 |
| InChI Key | MLOALGRVDHEDCC-LZWOXQAQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H18Br2N2O4 |
| Molecular Weight | 462.10 g/mol |
| Exact Mass | 461.96128 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL491701 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9449 | 94.49% |
| Caco-2 | + | 0.7276 | 72.76% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6571 | 65.71% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6640 | 66.40% |
| BSEP inhibitior | - | 0.4528 | 45.28% |
| P-glycoprotein inhibitior | - | 0.8648 | 86.48% |
| P-glycoprotein substrate | - | 0.7059 | 70.59% |
| CYP3A4 substrate | + | 0.6689 | 66.89% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.7795 | 77.95% |
| CYP3A4 inhibition | - | 0.8368 | 83.68% |
| CYP2C9 inhibition | - | 0.6871 | 68.71% |
| CYP2C19 inhibition | - | 0.6462 | 64.62% |
| CYP2D6 inhibition | - | 0.8685 | 86.85% |
| CYP1A2 inhibition | - | 0.7567 | 75.67% |
| CYP2C8 inhibition | - | 0.7531 | 75.31% |
| CYP inhibitory promiscuity | - | 0.7922 | 79.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7152 | 71.52% |
| Carcinogenicity (trinary) | Non-required | 0.5747 | 57.47% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9891 | 98.91% |
| Skin irritation | - | 0.7954 | 79.54% |
| Skin corrosion | - | 0.9127 | 91.27% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6578 | 65.78% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8756 | 87.56% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7834 | 78.34% |
| Acute Oral Toxicity (c) | III | 0.6020 | 60.20% |
| Estrogen receptor binding | - | 0.5682 | 56.82% |
| Androgen receptor binding | + | 0.6231 | 62.31% |
| Thyroid receptor binding | + | 0.5160 | 51.60% |
| Glucocorticoid receptor binding | + | 0.7529 | 75.29% |
| Aromatase binding | - | 0.6315 | 63.15% |
| PPAR gamma | - | 0.4930 | 49.30% |
| Honey bee toxicity | - | 0.7618 | 76.18% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7837 | 78.37% |
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 | 98.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.91% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.32% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.93% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.35% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.69% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.93% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.78% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.64% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.29% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.17% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.02% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.18% | 93.40% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.77% | 95.38% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.37% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.98% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.97% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.14% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.06% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.81% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 10671715 |
| LOTUS | LTS0031477 |
| wikiData | Q105166846 |