Amathaspiramide E
| Internal ID | 8fddc012-a729-4a2f-95fa-68d80698512d |
| 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]non-1-en-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16Br2N2O3/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/h5-7,12-13,20H,3-4H2,1-2H3/t12-,13+,15-/m0/s1 |
| InChI Key | BYQNGGZSSNMKGE-GUTXKFCHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H16Br2N2O3 |
| Molecular Weight | 432.11 g/mol |
| Exact Mass | 431.95072 g/mol |
| Topological Polar Surface Area (TPSA) | 62.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (5S,8R,9R)-9-(2,4-dibromo-5-methoxyphenyl)-8-hydroxy-7-methyl-1,7-diazaspiro[4.4]non-1-en-6-one |
| (5S,8R,9R)-9-(2,4-dibromo-5-methoxyphenyl)-8-hydroxy-7-methyl-1,7-diazaspiro(4.4)non-1-en-6-one |
| RefChem:111844 |
| 226993-88-0 |
| CHEMBL491374 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9590 | 95.90% |
| Caco-2 | + | 0.7027 | 70.27% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7280 | 72.80% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9321 | 93.21% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5854 | 58.54% |
| P-glycoprotein inhibitior | - | 0.8933 | 89.33% |
| P-glycoprotein substrate | - | 0.7370 | 73.70% |
| CYP3A4 substrate | + | 0.6507 | 65.07% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8033 | 80.33% |
| CYP3A4 inhibition | - | 0.6542 | 65.42% |
| CYP2C9 inhibition | - | 0.5519 | 55.19% |
| CYP2C19 inhibition | + | 0.5664 | 56.64% |
| CYP2D6 inhibition | - | 0.7966 | 79.66% |
| CYP1A2 inhibition | - | 0.5318 | 53.18% |
| CYP2C8 inhibition | - | 0.7421 | 74.21% |
| CYP inhibitory promiscuity | - | 0.5756 | 57.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7552 | 75.52% |
| Carcinogenicity (trinary) | Non-required | 0.6032 | 60.32% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9778 | 97.78% |
| Skin irritation | - | 0.7900 | 79.00% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4873 | 48.73% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6974 | 69.74% |
| Acute Oral Toxicity (c) | III | 0.6053 | 60.53% |
| Estrogen receptor binding | + | 0.5567 | 55.67% |
| Androgen receptor binding | + | 0.5792 | 57.92% |
| Thyroid receptor binding | + | 0.6769 | 67.69% |
| Glucocorticoid receptor binding | + | 0.8500 | 85.00% |
| Aromatase binding | + | 0.5590 | 55.90% |
| PPAR gamma | + | 0.7302 | 73.02% |
| Honey bee toxicity | - | 0.8042 | 80.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7039 | 70.39% |
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 | 98.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.03% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.74% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.27% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.21% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.89% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.17% | 89.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.22% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.04% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.54% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.90% | 95.89% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.51% | 95.53% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.30% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.01% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.87% | 90.71% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.49% | 85.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.31% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.40% | 93.40% |
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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| There are no matching plants. |
| PubChem | 10477892 |
| LOTUS | LTS0118354 |
| wikiData | Q104949733 |