[(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-10,14,15,17,27,43-hexahydroxy-11-[(4S,5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
| Internal ID | c644cfa6-0e61-418e-9803-35c5dc39b19a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-10,14,15,17,27,43-hexahydroxy-11-[(4S,5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C63H96O21/c1-12-13-17-42(66)20-34(2)21-53-55(71)57-39(7)58(78-53)59(72)63(74)32-51(69)37(5)52(84-63)19-16-14-15-18-44-23-43(67)28-61(80-44)30-47(75-11)24-45(81-61)26-50(68)38(6)56(77-41(9)65)36(4)35(3)22-49-29-60(10,73)33-62(83-49)31-48(76-40(8)64)25-46(82-62)27-54(70)79-57/h12-13,15,17-18,36-39,42-49,51-53,55-59,66-67,69,71-74H,1-3,14,16,19-33H2,4-11H3/b17-13+,18-15-/t36-,37-,38-,39-,42-,43+,44+,45+,46-,47+,48+,49+,51+,52-,53-,55-,56+,57-,58-,59+,60+,61-,62-,63-/m1/s1 |
| InChI Key | DTFYGLNONOLGOT-WUNXMVPISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C63H96O21 |
| Molecular Weight | 1189.40 g/mol |
| Exact Mass | 1188.64441007 g/mol |
| Topological Polar Surface Area (TPSA) | 302.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-10,14,15,17,27,43-hexahydroxy-11-[(4S,5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ae3466c0-8590-11ee-a459-65e3ce069e72.jpg "2D Structure of [(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-10,14,15,17,27,43-hexahydroxy-11-[(4S,5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.42% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.38% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.37% | 89.63% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.26% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.23% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.30% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.13% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.47% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.08% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.95% | 94.73% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 91.47% | 97.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.13% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.10% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.89% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.55% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.71% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.70% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.24% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.69% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.67% | 97.79% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.13% | 93.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.08% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.08% | 91.07% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.39% | 98.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.50% | 89.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.44% | 91.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.92% | 95.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.73% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.68% | 92.62% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.24% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.88% | 98.75% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.83% | 85.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.63% | 96.90% |
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 | 9855058 |
| LOTUS | LTS0102473 |
| wikiData | Q104988392 |