Tolybyssidin A
| Internal ID | 3acd5a4d-35a5-4fd6-814d-d854709bde08 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | [(1S)-1-[(3S,6R,9S,12S,15R,18Z,21S,24R,27S,30R,33R,36R,39S)-21-benzyl-24,27-di(butan-2-yl)-36-[3-(diaminomethylideneamino)propyl]-18-ethylidene-30-[(1R)-1-hydroxyethyl]-9-[(1S)-1-hydroxyethyl]-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3,6,15-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-12-yl]ethyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C71H116N16O17/c1-18-38(12)53-65(98)78-48(33-44-26-22-21-23-27-44)60(93)75-45(20-3)58(91)79-50(35(6)7)64(97)86-57(42(16)104-43(17)90)69(102)85-56(41(15)89)67(100)80-51(36(8)9)63(96)81-52(37(10)11)70(103)87-31-25-29-49(87)62(95)76-46(28-24-30-74-71(72)73)59(92)77-47(32-34(4)5)61(94)84-55(40(14)88)68(101)83-54(39(13)19-2)66(99)82-53/h20-23,26-27,34-42,46-57,88-89H,18-19,24-25,28-33H2,1-17H3,(H,75,93)(H,76,95)(H,77,92)(H,78,98)(H,79,91)(H,80,100)(H,81,96)(H,82,99)(H,83,101)(H,84,94)(H,85,102)(H,86,97)(H4,72,73,74)/b45-20-/t38?,39?,40-,41+,42+,46-,47-,48+,49+,50-,51-,52+,53-,54+,55-,56+,57+/m1/s1 |
| InChI Key | ZWXCBGUTACBDRV-VZVGHHAHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C71H116N16O17 |
| Molecular Weight | 1465.80 g/mol |
| Exact Mass | 1464.87043630 g/mol |
| Topological Polar Surface Area (TPSA) | 501.00 Ų |
| XlogP | 4.50 |
| DTXSID201334317 |
| RefChem:933177 |
| DTXCID901763719 |
| 329359-84-4 |
| ((1R)-1-((3S,6S,9S,12S,15S,18Z,21S,24S,27S,30S,33R,36S,39S)-21-benzyl-24,27-bis((2S)-butan-2-yl)-36-(3-(diaminomethylideneamino)propyl)-18-ethylidene-9,30-bis((1R)-1-hydroxyethyl)-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3,6,15-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo(37.3.0)dotetracontan-12-yl)ethyl) acetate |
| ((1S)-1-((3S,6R,9S,12S,15R,18Z,21S,24R,27S,30R,33R,36R,39S)-21-benzyl-24,27-di(butan-2-yl)-36-(3-(diaminomethylideneamino)propyl)-18-ethylidene-30-((1R)-1-hydroxyethyl)-9-((1S)-1-hydroxyethyl)-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3,6,15-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo(37.3.0)dotetracontan-12-yl)ethyl) acetate |
| Tolybyssidin A |
| Tolybybetaidin A |
| CHEBI:208959 |
| 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 | 99.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.08% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.54% | 85.14% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.10% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.87% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.04% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.96% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.28% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.09% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.37% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.98% | 92.97% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.97% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.39% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.33% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.41% | 97.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.58% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.15% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.86% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.87% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.68% | 97.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.40% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.20% | 90.71% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 84.16% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.47% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 83.12% | 96.01% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.65% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.57% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.52% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.49% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.18% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.42% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588191 |
| LOTUS | LTS0083541 |
| wikiData | Q104203133 |