(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one
| Internal ID | 427da044-e5d5-437d-b87f-cff77555e5aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CC=C9C3(CC(C12C9CC(CC1)(C(=O)OC2)C)O)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@]3(COC1=O)[C@@H](C2)C4=CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C |
| InChI | InChI=1S/C58H92O27/c1-53(2)30-9-12-56(5)31(8-7-23-24-15-54(3)13-14-58(24,22-78-52(54)74)32(62)16-57(23,56)6)55(30,4)11-10-33(53)83-50-45(85-49-44(73)40(69)36(65)27(18-60)80-49)38(67)29(21-77-50)82-51-46(84-48-42(71)34(63)25(61)19-75-48)41(70)37(66)28(81-51)20-76-47-43(72)39(68)35(64)26(17-59)79-47/h7,24-51,59-73H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,54-,55-,56+,57+,58+/m0/s1 |
| InChI Key | MMQDKDDIGRODID-XOABRBALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H92O27 |
| Molecular Weight | 1221.30 g/mol |
| Exact Mass | 1220.58259765 g/mol |
| Topological Polar Surface Area (TPSA) | 422.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one](https://plantaedb.com/storage/docs/compounds/2023/11/354b8bf0-879f-11ee-9138-41242ce87515.jpg "2D Structure of (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.21% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.69% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.22% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.05% | 96.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.35% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.25% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.19% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.69% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.54% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.09% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.54% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.50% | 97.36% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.37% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.37% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.44% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.16% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.66% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.28% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.19% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.07% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.88% | 97.33% |
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.
To see more specific details click the taxa you are interested in.
| Cyclamen coum |
| Cyclamen repandum |
| Morus cathayana |
| Morus mongolica |
| PubChem | 102069224 |
| LOTUS | LTS0077193 |
| wikiData | Q105326607 |