Pneumocandin B2
| Internal ID | 88538d2d-b78a-419e-a14a-1a9cb2723fb9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H80N8O15/c1-5-27(2)23-28(3)13-10-8-6-7-9-11-15-38(65)53-33-14-12-21-52-48(71)42-35(62)20-22-57(42)50(73)40(36(63)25-37(51)64)55-47(70)41(44(67)43(66)30-16-18-31(60)19-17-30)56-46(69)34-24-32(61)26-58(34)49(72)39(29(4)59)54-45(33)68/h16-19,27-29,32-36,39-44,59-63,66-67H,5-15,20-26H2,1-4H3,(H2,51,64)(H,52,71)(H,53,65)(H,54,68)(H,55,70)(H,56,69)/t27-,28+,29+,32+,33+,34-,35-,36+,39-,40-,41-,42-,43-,44-/m0/s1 |
| InChI Key | CAUDURDUCQQHDE-GHMALVTLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H80N8O15 |
| Molecular Weight | 1033.20 g/mol |
| Exact Mass | 1032.57431387 g/mol |
| Topological Polar Surface Area (TPSA) | 371.00 Ų |
| XlogP | 2.00 |
| (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide |
| (10R,12S)-N-((3S,6S,9S,11R,15S,18R,24S,25S)-3-((1R)-3-amino-1-hydroxy-3-oxopropyl)-6-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-11,25-dihydroxy-15-((1R)-1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo(22.3.0.09,13)heptacosan-18-yl)-10,12-dimethyltetradecanamide |
| (10R,12S)-N-((3S,6S,9S,11R,15S,18R,24S,25S)-6-((1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl)-5,8,11,17,23,25-hexahydroxy-3-((1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl)-15-((1R)-1-hydroxyethyl)-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo(22.3.0.0,)heptacosa-4,7,16,22-tetraen-18-yl)-10,12-dimethyltetradecanimidate |
| (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S)-6-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,23,25-hexahydroxy-3-[(1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0,]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidate |
| RefChem:174961 |
| CHEBI:224602 |
| 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 | 99.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.84% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.59% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.00% | 90.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 94.84% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.43% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.41% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.11% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.38% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.68% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.69% | 93.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.22% | 89.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.48% | 98.59% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.71% | 94.66% |
| CHEMBL268 | P43235 | Cathepsin K | 87.08% | 96.85% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.07% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.34% | 91.81% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.99% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.29% | 91.03% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 84.07% | 96.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.05% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.04% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.86% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.73% | 99.23% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.47% | 90.24% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.29% | 97.64% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.26% | 83.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.20% | 94.33% |
| CHEMBL204 | P00734 | Thrombin | 83.17% | 96.01% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.35% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.66% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.61% | 92.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.33% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.29% | 96.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.27% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.48% | 100.00% |
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 | 139586570 |
| LOTUS | LTS0131869 |
| wikiData | Q77509208 |