(2S,3R)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide
| Internal ID | e83a01d4-ca74-4b48-bed4-c219cffab57e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | (2S,3R)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H68N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-31,33-37,43,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8+,29-22+/t26-,27-,28-,30-,31-,33-,34+,35-,36+,37-,40-/m0/s1 |
| InChI Key | HXZRMADPDYFMEB-CPBPHPDTSA-N |
| Popularity | 52 references in papers |
| Molecular Formula | C40H68N2O8 |
| Molecular Weight | 705.00 g/mol |
| Exact Mass | 704.49756713 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 5.20 |
| 2fxu |
![2D Structure of (2S,3R)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/cid-6420193.jpg "2D Structure of (2S,3R)-3-hydroxy-N-[3-[(2R,3S,6S,8S)-8-[(E,3S,6S)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[(2S,3S,6R)-3-methyl-6-[(E)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide")
| 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 | 97.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.99% | 83.82% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.95% | 98.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.69% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.44% | 92.88% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.14% | 95.58% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.80% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.69% | 94.80% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.47% | 97.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.71% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.57% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.25% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.14% | 97.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.02% | 89.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.93% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.34% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.32% | 96.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.13% | 96.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.95% | 97.29% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.88% | 96.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.60% | 85.31% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.23% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.96% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.00% | 94.45% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.96% | 97.64% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.47% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.38% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.00% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.35% | 91.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.26% | 98.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.19% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.08% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.22% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.37% | 90.08% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.12% | 89.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.80% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.56% | 96.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.33% | 89.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.94% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.42% | 94.66% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.12% | 95.69% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.05% | 96.28% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.96% | 97.56% |
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 | 6420193 |
| LOTUS | LTS0035395 |
| wikiData | Q76324947 |