3-[(3S,6S,9S,12S,15R,18S,22S,25R)-3,12,18-tris(2-amino-2-oxoethyl)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-22-[(7S)-7-methylnonyl]-2,5,8,11,14,17,20,24-octaoxo-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-9-yl]propanamide
| Internal ID | 110ff50b-b2e2-4179-ac1c-40e4a2a75324 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[(3S,6S,9S,12S,15R,18S,22S,25R)-3,12,18-tris(2-amino-2-oxoethyl)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-22-[(7S)-7-methylnonyl]-2,5,8,11,14,17,20,24-octaoxo-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-9-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H72N12O14/c1-3-25(2)9-6-4-5-7-10-27-20-40(66)53-31(21-37(49)63)43(69)55-30(19-26-12-14-28(61)15-13-26)42(68)56-32(22-38(50)64)44(70)54-29(16-17-36(48)62)41(67)58-34(24-60)45(71)57-33(23-39(51)65)47(73)59-18-8-11-35(59)46(72)52-27/h12-15,25,27,29-35,60-61H,3-11,16-24H2,1-2H3,(H2,48,62)(H2,49,63)(H2,50,64)(H2,51,65)(H,52,72)(H,53,66)(H,54,70)(H,55,69)(H,56,68)(H,57,71)(H,58,67)/t25-,27-,29-,30+,31-,32-,33-,34-,35+/m0/s1 |
| InChI Key | CIJXGEKDXKOIJC-NTKNOBJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H72N12O14 |
| Molecular Weight | 1029.10 g/mol |
| Exact Mass | 1028.52909502 g/mol |
| Topological Polar Surface Area (TPSA) | 437.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,6S,9S,12S,15R,18S,22S,25R)-3,12,18-tris(2-amino-2-oxoethyl)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-22-[(7S)-7-methylnonyl]-2,5,8,11,14,17,20,24-octaoxo-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-9-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/01b007d0-85ce-11ee-823f-b3456ea85ee8.jpg "2D Structure of 3-[(3S,6S,9S,12S,15R,18S,22S,25R)-3,12,18-tris(2-amino-2-oxoethyl)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-22-[(7S)-7-methylnonyl]-2,5,8,11,14,17,20,24-octaoxo-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-9-yl]propanamide")
| 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 | 99.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.21% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.13% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.30% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.37% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.65% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.65% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.53% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.66% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.52% | 90.71% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.51% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.71% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.09% | 97.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.03% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.84% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.65% | 82.69% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.92% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.65% | 95.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.51% | 97.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.00% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.56% | 97.79% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.75% | 94.01% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.18% | 97.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.60% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.59% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.36% | 94.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.27% | 99.18% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 80.25% | 94.00% |
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 | 162846748 |
| LOTUS | LTS0203890 |
| wikiData | Q105102613 |