Thalassospiramide B2
| Internal ID | b4b4fe84-9730-413a-a91b-76debc85f3e8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (Z)-N-[(2S,3S)-5-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(3S,6S,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,3-dihydroxy-5-oxopentan-2-yl]dec-3-enamide |
| SMILES (Canonical) | CCCCCCC=CCC(=O)NC(CO)C(CC(=O)NC(C(C)C)C(=O)NC(CO)C(CC(=O)NC(C(C)C)C(=O)NC1COC(=O)C(N(C(=O)C(NC(=O)C=C1)C(C)C)C)CC2=CC=C(C=C2)O)O)O |
| SMILES (Isomeric) | CCCCCC/C=C\CC(=O)N[C@@H](CO)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)C=C1)C(C)C)C)CC2=CC=C(C=C2)O)O)O |
| InChI | InChI=1S/C50H79N7O14/c1-9-10-11-12-13-14-15-16-40(63)52-35(26-58)38(61)24-42(65)56-45(30(4)5)48(68)53-36(27-59)39(62)25-43(66)55-44(29(2)3)47(67)51-33-19-22-41(64)54-46(31(6)7)49(69)57(8)37(50(70)71-28-33)23-32-17-20-34(60)21-18-32/h14-15,17-22,29-31,33,35-39,44-46,58-62H,9-13,16,23-28H2,1-8H3,(H,51,67)(H,52,63)(H,53,68)(H,54,64)(H,55,66)(H,56,65)/b15-14-,22-19?/t33-,35+,36+,37+,38+,39+,44+,45+,46+/m1/s1 |
| InChI Key | GCLLLWFQLSIGIH-FFIMJHRBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C50H79N7O14 |
| Molecular Weight | 1002.20 g/mol |
| Exact Mass | 1001.56850022 g/mol |
| Topological Polar Surface Area (TPSA) | 322.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
| 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 | 99.98% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.94% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.68% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 97.76% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.03% | 94.66% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.95% | 93.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.74% | 93.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.47% | 97.29% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.48% | 89.67% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.24% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.57% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.72% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.64% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.33% | 93.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.32% | 96.90% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.22% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.79% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.54% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.00% | 97.06% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.82% | 88.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.69% | 85.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.10% | 97.25% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.80% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.61% | 95.50% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.45% | 97.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.83% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.74% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.73% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.79% | 90.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.64% | 96.37% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.36% | 89.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.99% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 80.48% | 96.85% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.31% | 97.50% |
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 | 139587980 |
| LOTUS | LTS0125897 |
| wikiData | Q105006338 |