Bottromycin B2
| Internal ID | 7fe10c09-17d6-4244-9925-5ce2a144b237 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S)-6-tert-butyl-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)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H60N8O7S/c1-23(2)30-36(53)48-32(40(4,5)6)34(43-22-28(50)49-19-14-17-27(49)35(52)45-30)47-33(41(7,8)9)38(55)46-31(24(3)25-15-12-11-13-16-25)37(54)44-26(21-29(51)56-10)39-42-18-20-57-39/h11-13,15-16,18,20,23-24,26-27,30-33H,14,17,19,21-22H2,1-10H3,(H,43,47)(H,44,54)(H,45,52)(H,46,55)(H,48,53)/t24-,26+,27-,30-,31-,32+,33+/m0/s1 |
| InChI Key | UVHKHTJWCYXSLC-PPZIYWBKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H60N8O7S |
| Molecular Weight | 809.00 g/mol |
| Exact Mass | 808.43056746 g/mol |
| Topological Polar Surface Area (TPSA) | 229.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| SCHEMBL14530890 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6308 | 63.08% |
| Caco-2 | - | 0.8582 | 85.82% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4806 | 48.06% |
| OATP2B1 inhibitior | - | 0.5636 | 56.36% |
| OATP1B1 inhibitior | + | 0.8578 | 85.78% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8122 | 81.22% |
| P-glycoprotein inhibitior | + | 0.7768 | 77.68% |
| P-glycoprotein substrate | + | 0.8502 | 85.02% |
| CYP3A4 substrate | + | 0.7228 | 72.28% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.6445 | 64.45% |
| CYP2C9 inhibition | - | 0.5950 | 59.50% |
| CYP2C19 inhibition | - | 0.5165 | 51.65% |
| CYP2D6 inhibition | - | 0.8872 | 88.72% |
| CYP1A2 inhibition | - | 0.6480 | 64.80% |
| CYP2C8 inhibition | + | 0.7225 | 72.25% |
| CYP inhibitory promiscuity | - | 0.6181 | 61.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6348 | 63.48% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9155 | 91.55% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6789 | 67.89% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5535 | 55.35% |
| skin sensitisation | - | 0.8241 | 82.41% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6850 | 68.50% |
| Acute Oral Toxicity (c) | III | 0.5682 | 56.82% |
| Estrogen receptor binding | + | 0.8207 | 82.07% |
| Androgen receptor binding | + | 0.7361 | 73.61% |
| Thyroid receptor binding | + | 0.6506 | 65.06% |
| Glucocorticoid receptor binding | + | 0.6674 | 66.74% |
| Aromatase binding | + | 0.6299 | 62.99% |
| PPAR gamma | + | 0.7628 | 76.28% |
| Honey bee toxicity | - | 0.7807 | 78.07% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9585 | 95.85% |
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 | 99.83% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 99.70% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.08% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.03% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.45% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.25% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.16% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.16% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.69% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.30% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.17% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.25% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.81% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 88.70% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.80% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.76% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.65% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.61% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.73% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.56% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.59% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.69% | 90.93% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.67% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71193990 |
| LOTUS | LTS0034586 |
| wikiData | Q105279864 |