[2-[[25-[3-(2,3-Dihydroxypropanoyloxy)-4,5-dimethoxyoxan-2-yl]oxy-13,15,35,37-tetrahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]-4,5-dimethoxyoxan-3-yl] 2,3-dihydroxypropanoate
| Internal ID | 27b75a12-e4c8-4cfa-af30-12be8c0b8799 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [2-[[25-[3-(2,3-dihydroxypropanoyloxy)-4,5-dimethoxyoxan-2-yl]oxy-13,15,35,37-tetrahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]-4,5-dimethoxyoxan-3-yl] 2,3-dihydroxypropanoate |
| SMILES (Canonical) | CC1CC(CC(O1)CCC(C)C(C(C)C2CC(CC(C(C(CC3CC=CC(O3)CC(CC=C(C=CC(=O)OC(CC(CC(C(C(CC4CC=CC(O4)CC(CC=C(C=CC(=O)O2)C)OC5C(C(C(CO5)OC)OC)OC(=O)C(CO)O)OC)C)O)O)C(C)C(C(C)CCC6CC(CC(O6)C)OC)O)C)OC7C(C(C(CO7)OC)OC)OC(=O)C(CO)O)OC)C)O)O)O)OC |
| SMILES (Isomeric) | CC1CC(CC(O1)CCC(C)C(C(C)C2CC(CC(C(C(CC3CC=CC(O3)CC(CC=C(C=CC(=O)OC(CC(CC(C(C(CC4CC=CC(O4)CC(CC=C(C=CC(=O)O2)C)OC5C(C(C(CO5)OC)OC)OC(=O)C(CO)O)OC)C)O)O)C(C)C(C(C)CCC6CC(CC(O6)C)OC)O)C)OC7C(C(C(CO7)OC)OC)OC(=O)C(CO)O)OC)C)O)O)O)OC |
| InChI | InChI=1S/C96H160O34/c1-53-25-31-71(125-95-91(129-93(109)77(103)49-97)89(117-17)83(115-15)51-119-95)43-65-21-19-23-67(123-65)47-79(113-13)60(8)76(102)40-64(100)42-82(62(10)88(108)56(4)30-34-70-46-74(112-12)38-58(6)122-70)128-86(106)36-28-54(2)26-32-72(126-96-92(130-94(110)78(104)50-98)90(118-18)84(116-16)52-120-96)44-66-22-20-24-68(124-66)48-80(114-14)59(7)75(101)39-63(99)41-81(127-85(105)35-27-53)61(9)87(107)55(3)29-33-69-45-73(111-11)37-57(5)121-69/h19-22,25-28,35-36,55-84,87-92,95-104,107-108H,23-24,29-34,37-52H2,1-18H3 |
| InChI Key | WLZDJBOPVJQGLD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C96H160O34 |
| Molecular Weight | 1858.30 g/mol |
| Exact Mass | 1858.0824570 g/mol |
| Topological Polar Surface Area (TPSA) | 455.00 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of [2-[[25-[3-(2,3-Dihydroxypropanoyloxy)-4,5-dimethoxyoxan-2-yl]oxy-13,15,35,37-tetrahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]-4,5-dimethoxyoxan-3-yl] 2,3-dihydroxypropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/15c63e00-853d-11ee-9d99-4140539dc3d1.jpg "2D Structure of [2-[[25-[3-(2,3-Dihydroxypropanoyloxy)-4,5-dimethoxyoxan-2-yl]oxy-13,15,35,37-tetrahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl]oxy]-4,5-dimethoxyoxan-3-yl] 2,3-dihydroxypropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.39% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.22% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.10% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.25% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.15% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.86% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.60% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.17% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.12% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.56% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.46% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.40% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.40% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.43% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.72% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.53% | 94.80% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.35% | 86.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.95% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.61% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.51% | 86.33% |
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 | 163020455 |
| LOTUS | LTS0164511 |
| wikiData | Q104200381 |