Bottromycin A2 acid
| Internal ID | a0908e55-ee33-4564-9bc3-d337f7558e6c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H60N8O7S/c1-22(2)29-35(53)48-32(40(5,6)7)34(43-21-27(50)49-18-16-23(3)31(49)37(55)45-29)47-33(41(8,9)10)38(56)46-30(24(4)25-14-12-11-13-15-25)36(54)44-26(20-28(51)52)39-42-17-19-57-39/h11-15,17,19,22-24,26,29-33H,16,18,20-21H2,1-10H3,(H,43,47)(H,44,54)(H,45,55)(H,46,56)(H,48,53)(H,51,52)/t23-,24+,26-,29+,30+,31+,32-,33-/m1/s1 |
| InChI Key | XNEHMJCUBKZYMV-CRJLVRDWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C41H60N8O7S |
| Molecular Weight | 809.00 g/mol |
| Exact Mass | 808.43056746 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoic acid |
| (3R)-3-(((2S,3S)-2-(((2S)-2-(((3S,6S,14R,14as)-6-tert-butyl-1,4-dihydroxy-14-methyl-10-oxo-3-(propan-2-yl)-3H,6H,9H,10H,12H,13H,14H,14ah-pyrrolo(1,2-a)1,4,7,10-tetraazacyclododecan-7-yl)amino)-1-hydroxy-3,3-dimethylbutylidene)amino)-1-hydroxy-3-phenylbutylidene)amino)-3-(1,3-thiazol-2-yl)propanoate |
| (3R)-3-(((2S,3S)-2-(((2S)-2-(((6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo(10.3.0)pentadec-4-en-5-yl)amino)-3,3-dimethylbutanoyl)amino)-3-phenylbutanoyl)amino)-3-(1,3-thiazol-2-yl)propanoic acid |
| (3R)-3-{[(2S,3S)-2-{[(2S)-2-{[(3S,6S,14R,14as)-6-tert-butyl-1,4-dihydroxy-14-methyl-10-oxo-3-(propan-2-yl)-3H,6H,9H,10H,12H,13H,14H,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-1-hydroxy-3,3-dimethylbutylidene]amino}-1-hydroxy-3-phenylbutylidene]amino}-3-(1,3-thiazol-2-yl)propanoate |
| RefChem:121148 |
| CHEMBL1256113 |
| SCHEMBL16358047 |
| CHEBI:206083 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5368 | 53.68% |
| Caco-2 | - | 0.8633 | 86.33% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4906 | 49.06% |
| OATP2B1 inhibitior | - | 0.5644 | 56.44% |
| OATP1B1 inhibitior | + | 0.8642 | 86.42% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6504 | 65.04% |
| P-glycoprotein inhibitior | + | 0.7553 | 75.53% |
| P-glycoprotein substrate | + | 0.8562 | 85.62% |
| CYP3A4 substrate | + | 0.7217 | 72.17% |
| CYP2C9 substrate | - | 0.5916 | 59.16% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.8565 | 85.65% |
| CYP2C9 inhibition | - | 0.7277 | 72.77% |
| CYP2C19 inhibition | - | 0.6606 | 66.06% |
| CYP2D6 inhibition | - | 0.8993 | 89.93% |
| CYP1A2 inhibition | - | 0.8217 | 82.17% |
| CYP2C8 inhibition | + | 0.6869 | 68.69% |
| CYP inhibitory promiscuity | - | 0.7617 | 76.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6310 | 63.10% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9141 | 91.41% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9187 | 91.87% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3845 | 38.45% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.8139 | 81.39% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8716 | 87.16% |
| Acute Oral Toxicity (c) | III | 0.5840 | 58.40% |
| Estrogen receptor binding | + | 0.8044 | 80.44% |
| Androgen receptor binding | + | 0.7208 | 72.08% |
| Thyroid receptor binding | + | 0.6285 | 62.85% |
| Glucocorticoid receptor binding | + | 0.6803 | 68.03% |
| Aromatase binding | + | 0.6372 | 63.72% |
| PPAR gamma | + | 0.7526 | 75.26% |
| Honey bee toxicity | - | 0.7759 | 77.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9777 | 97.77% |
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 | 99.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.86% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.30% | 83.82% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.66% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.51% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.22% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.96% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 92.03% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.97% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.82% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.18% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 89.67% | 97.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.65% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
| CHEMBL4801 | P29466 | Caspase-1 | 89.24% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.96% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.55% | 93.67% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.35% | 90.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.73% | 95.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.52% | 96.90% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.30% | 92.98% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.54% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.19% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.80% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.98% | 98.75% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.44% | 80.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.06% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.61% | 93.03% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.56% | 97.06% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 80.85% | 93.85% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.09% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52948750 |
| LOTUS | LTS0221170 |
| wikiData | Q105331597 |