2-[(12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid
| Internal ID | 59abeb81-d8d7-41ee-bfc7-1947c6d4ca35 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[(12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H66N16O12S2/c1-22(2)11-26-40(71)58-29(13-24-15-49-21-53-24)45(74)62-10-6-8-33(62)42(73)56-25(7-5-9-50-46(47)48)39(70)57-28(12-23(3)4)43-61-32(20-75-43)41(72)59-30(18-63)44-60-31(19-76-44)38(69)52-17-35(65)55-27(14-36(66)67)37(68)51-16-34(64)54-26/h15,19-23,25-30,33,63H,5-14,16-18H2,1-4H3,(H,49,53)(H,51,68)(H,52,69)(H,54,64)(H,55,65)(H,56,73)(H,57,70)(H,58,71)(H,59,72)(H,66,67)(H4,47,48,50)/t25-,26-,27-,28?,29-,30?,33-/m0/s1 |
| InChI Key | WLYAGLFEKFHTPS-NXHAJBFBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H66N16O12S2 |
| Molecular Weight | 1099.30 g/mol |
| Exact Mass | 1098.44875395 g/mol |
| Topological Polar Surface Area (TPSA) | 486.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of 2-[(12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2a87daf0-85ae-11ee-90dc-039ef8767380.jpg "2D Structure of 2-[(12S,15S,21S,24S,30S)-12-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-21-(1H-imidazol-5-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecazatetracyclo[34.2.1.15,8.015,19]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.09% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 98.70% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.25% | 94.45% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 96.17% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.12% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.92% | 97.64% |
| CHEMBL4071 | P08311 | Cathepsin G | 95.14% | 94.64% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.97% | 92.97% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 94.63% | 80.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.61% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 94.04% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.05% | 90.71% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 92.81% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.72% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.58% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.44% | 91.24% |
| CHEMBL1628481 | P35414 | Apelin receptor | 88.82% | 97.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.41% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.25% | 92.88% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.78% | 91.38% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.70% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.98% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.83% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.79% | 90.08% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.72% | 95.62% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 85.72% | 87.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.65% | 82.38% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 85.41% | 97.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.07% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.49% | 91.03% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.41% | 90.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.41% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.84% | 98.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.69% | 89.34% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.64% | 97.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.52% | 95.56% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 80.79% | 88.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.77% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.21% | 97.09% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 21778657 |
| LOTUS | LTS0073137 |
| wikiData | Q77514395 |