13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
| Internal ID | 6af9f6e7-799d-4537-841a-d0744d5230b8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)CCl)C(=O)O)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)CCl)C(=O)O)C |
| InChI | InChI=1S/C36H55ClO11/c1-32(2)10-11-36(31(45)46)9-6-18-24(19(36)13-32)17(15-37)12-23-33(18,3)8-7-22-34(23,4)14-20(28(42)35(22,5)30(43)44)47-29-27(41)26(40)25(39)21(16-38)48-29/h17,19-23,25-29,38-42H,6-16H2,1-5H3,(H,43,44)(H,45,46) |
| InChI Key | RLOXPDYFKRYMNW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H55ClO11 |
| Molecular Weight | 699.30 g/mol |
| Exact Mass | 698.3432903 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of 13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6a7a9620-8739-11ee-b596-137305d02fb9.jpg "2D Structure of 13-(chloromethyl)-3-hydroxy-4,6a,11,11,14b-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid")
| 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 | 97.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.68% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.40% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.92% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.24% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.56% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.19% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.47% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.48% | 94.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.18% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.85% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.53% | 91.24% |
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.
| Bredemeyera floribunda |
| PubChem | 162844741 |
| LOTUS | LTS0227554 |
| wikiData | Q105240424 |