Neoantimycin B
| Internal ID | 9034b3b8-5381-46dc-833f-195693ce058c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [(2R,3S,6S,7R,8R)-3-benzamido-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H37NO7/c1-6-7-8-12-15-20-22(34-24(29)16(2)3)18(5)33-26(31)21(17(4)32-25(20)30)27-23(28)19-13-10-9-11-14-19/h9-11,13-14,16-18,20-22H,6-8,12,15H2,1-5H3,(H,27,28)/t17-,18+,20-,21+,22+/m1/s1 |
| InChI Key | SSQVYIIIOZZEAD-UXJHKWJQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H37NO7 |
| Molecular Weight | 475.60 g/mol |
| Exact Mass | 475.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | - | 0.6788 | 67.88% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4594 | 45.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7530 | 75.30% |
| OATP1B3 inhibitior | + | 0.8677 | 86.77% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6572 | 65.72% |
| BSEP inhibitior | + | 0.8500 | 85.00% |
| P-glycoprotein inhibitior | + | 0.7758 | 77.58% |
| P-glycoprotein substrate | + | 0.5508 | 55.08% |
| CYP3A4 substrate | + | 0.5902 | 59.02% |
| CYP2C9 substrate | + | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8626 | 86.26% |
| CYP3A4 inhibition | + | 0.6823 | 68.23% |
| CYP2C9 inhibition | - | 0.6792 | 67.92% |
| CYP2C19 inhibition | - | 0.5997 | 59.97% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.7611 | 76.11% |
| CYP2C8 inhibition | + | 0.4763 | 47.63% |
| CYP inhibitory promiscuity | - | 0.5502 | 55.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6609 | 66.09% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9457 | 94.57% |
| Skin irritation | - | 0.8120 | 81.20% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5193 | 51.93% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8563 | 85.63% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5328 | 53.28% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5235 | 52.35% |
| Acute Oral Toxicity (c) | III | 0.7443 | 74.43% |
| Estrogen receptor binding | + | 0.6796 | 67.96% |
| Androgen receptor binding | + | 0.7248 | 72.48% |
| Thyroid receptor binding | + | 0.5232 | 52.32% |
| Glucocorticoid receptor binding | + | 0.6482 | 64.82% |
| Aromatase binding | + | 0.5266 | 52.66% |
| PPAR gamma | + | 0.6365 | 63.65% |
| Honey bee toxicity | - | 0.8956 | 89.56% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.03% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.01% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.81% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.86% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.77% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.28% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.10% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.22% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.98% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.89% | 93.04% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.87% | 87.67% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.70% | 85.94% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.86% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.48% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.64% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.06% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.60% | 93.67% |
| CHEMBL5028 | O14672 | ADAM10 | 81.48% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.47% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.79% | 97.29% |
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 | 156581599 |
| LOTUS | LTS0215168 |
| wikiData | Q105259837 |