Bacillomycin D methyl ester
| Internal ID | 8111b0a7-58d9-4f4f-9421-8375e79085ed |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | methyl 3-[3,9-bis(2-amino-2-oxoethyl)-13-dodecyl-16-(1-hydroxyethyl)-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,15,18,21,24-octaoxo-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-22-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H78N10O15/c1-4-5-6-7-8-9-10-11-12-13-15-31-25-41(66)54-35(26-39(51)64)46(70)56-34(24-30-17-19-32(63)20-18-30)45(69)57-36(27-40(52)65)50(74)60-23-14-16-38(60)48(72)55-33(21-22-42(67)75-3)44(68)58-37(28-61)47(71)59-43(29(2)62)49(73)53-31/h17-20,29,31,33-38,43,61-63H,4-16,21-28H2,1-3H3,(H2,51,64)(H2,52,65)(H,53,73)(H,54,66)(H,55,72)(H,56,70)(H,57,69)(H,58,68)(H,59,71) |
| InChI Key | KPCSNZFMYNUTLT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H78N10O15 |
| Molecular Weight | 1059.20 g/mol |
| Exact Mass | 1058.56481182 g/mol |
| Topological Polar Surface Area (TPSA) | 397.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.60% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.57% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.13% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.75% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 97.02% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.65% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 96.52% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.36% | 82.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.10% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.93% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.40% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.15% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.02% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.99% | 97.79% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.65% | 92.97% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.70% | 97.25% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.32% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.44% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.68% | 95.50% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.52% | 90.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.75% | 92.86% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 87.47% | 94.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.90% | 91.81% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.55% | 94.01% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.39% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.29% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.75% | 97.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.48% | 95.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.34% | 99.18% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.34% | 93.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.19% | 85.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.08% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.89% | 96.90% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.62% | 95.83% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.52% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.44% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.75% | 98.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.55% | 95.89% |
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 | 21778267 |
| LOTUS | LTS0125493 |
| wikiData | Q77484622 |