Boneratamide A
| Internal ID | ccc354ab-dc54-423e-9038-01546e733348 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | (2R)-1-[1-[[(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | CC1CCC(C(C12CCC(=C2)C)NC(=O)C(C)(C)N3C(CCC3=O)C(=O)O)C(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]([C@H]([C@@]12CCC(=C2)C)NC(=O)C(C)(C)N3[C@H](CCC3=O)C(=O)O)C(C)C |
| InChI | InChI=1S/C24H38N2O4/c1-14(2)17-8-7-16(4)24(12-11-15(3)13-24)20(17)25-22(30)23(5,6)26-18(21(28)29)9-10-19(26)27/h13-14,16-18,20H,7-12H2,1-6H3,(H,25,30)(H,28,29)/t16-,17+,18-,20-,24-/m1/s1 |
| InChI Key | CIYFWEZTKZBJJG-DGPQGTHCSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H38N2O4 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.28315770 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (2R)-1-[1-[[(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]amino]-2-methyl-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8815 | 88.15% |
| Caco-2 | - | 0.6229 | 62.29% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5776 | 57.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8932 | 89.32% |
| OATP1B3 inhibitior | + | 0.9159 | 91.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7140 | 71.40% |
| BSEP inhibitior | + | 0.6422 | 64.22% |
| P-glycoprotein inhibitior | - | 0.6342 | 63.42% |
| P-glycoprotein substrate | + | 0.5075 | 50.75% |
| CYP3A4 substrate | + | 0.6273 | 62.73% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8759 | 87.59% |
| CYP3A4 inhibition | - | 0.9500 | 95.00% |
| CYP2C9 inhibition | - | 0.7779 | 77.79% |
| CYP2C19 inhibition | - | 0.7893 | 78.93% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.9001 | 90.01% |
| CYP2C8 inhibition | - | 0.7891 | 78.91% |
| CYP inhibitory promiscuity | - | 0.9201 | 92.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6394 | 63.94% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7302 | 73.02% |
| Skin corrosion | - | 0.8920 | 89.20% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4559 | 45.59% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6011 | 60.11% |
| skin sensitisation | - | 0.8448 | 84.48% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8930 | 89.30% |
| Nephrotoxicity | - | 0.7974 | 79.74% |
| Acute Oral Toxicity (c) | III | 0.6157 | 61.57% |
| Estrogen receptor binding | + | 0.5852 | 58.52% |
| Androgen receptor binding | + | 0.7060 | 70.60% |
| Thyroid receptor binding | + | 0.5525 | 55.25% |
| Glucocorticoid receptor binding | + | 0.7264 | 72.64% |
| Aromatase binding | + | 0.7369 | 73.69% |
| PPAR gamma | - | 0.5296 | 52.96% |
| Honey bee toxicity | - | 0.8723 | 87.23% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.12% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.28% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.41% | 90.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.96% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.27% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.48% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 85.31% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.68% | 93.04% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.67% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.13% | 93.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.26% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.22% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.66% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.49% | 90.71% |
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 | 11373470 |
| LOTUS | LTS0125803 |
| wikiData | Q104960647 |