Phakellistatin 3
| Internal ID | bb14d073-d2b6-47b4-9ba2-88e7d1b75e06 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (1S,7S,10S,19S,22S,25S,28R,36S)-10-benzyl-36-hydroxy-22-[(1R)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octazahexacyclo[25.10.0.03,7.015,19.028,36.030,35]heptatriaconta-30,32,34-triene-2,8,11,14,20,23,26-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H54N8O9/c1-23(2)19-29-39(57)50-32(21-42(59)26-13-7-8-14-27(26)46-41(42)50)40(58)49-18-10-16-31(49)36(54)44-28(20-25-11-5-4-6-12-25)35(53)43-22-33(52)48-17-9-15-30(48)37(55)47-34(24(3)51)38(56)45-29/h4-8,11-14,23-24,28-32,34,41,46,51,59H,9-10,15-22H2,1-3H3,(H,43,53)(H,44,54)(H,45,56)(H,47,55)/t24-,28+,29+,30+,31+,32+,34+,41-,42+/m1/s1 |
| InChI Key | KFCKDHAGPVEUCT-RPELCPBOSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C42H54N8O9 |
| Molecular Weight | 814.90 g/mol |
| Exact Mass | 814.40137533 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 1.80 |
| (1S,7S,10S,19S,22S,25S,28R,36S)-10-Benzyl-36-hydroxy-22-[(1R)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octazahexacyclo[25.10.0.03,7.015,19.028,36.030,35]heptatriaconta-30,32,34-triene-2,8,11,14,20,23,26-heptone |
| 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 | 99.78% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.55% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 98.58% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.36% | 97.64% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.19% | 96.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.48% | 90.08% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.07% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.24% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.78% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.22% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.76% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.66% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.49% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.34% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.11% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.74% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.08% | 90.93% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.85% | 94.66% |
| CHEMBL4071 | P08311 | Cathepsin G | 86.09% | 94.64% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.96% | 92.12% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.74% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.26% | 88.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.04% | 95.51% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.12% | 99.18% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 82.24% | 87.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.12% | 97.25% |
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 | 10485551 |
| LOTUS | LTS0095699 |
| wikiData | Q105140306 |