(1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
| Internal ID | 1f76364f-0731-4915-8e57-3e1bb1a5f9e2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one |
| SMILES (Canonical) | CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(O3)OC5C(C(C(C(O5)CO)O)O)O)C)OC)O)C)C)OC |
| SMILES (Isomeric) | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)OC)O)C)C)OC |
| InChI | InChI=1S/C28H44O11/c1-11-7-15(35-5)25(34)28(4)13(11)8-17-27(3)14(12(2)23(36-6)22(33)24(27)28)9-18(38-17)39-26-21(32)20(31)19(30)16(10-29)37-26/h7,11-14,16-24,26,29-33H,8-10H2,1-6H3/t11-,12-,13+,14+,16-,17-,18+,19-,20+,21-,22-,23+,24+,26+,27-,28+/m1/s1 |
| InChI Key | QHIOXCRKDHYVLE-PDPBANBRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H44O11 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/0b2cab20-83b7-11ee-9e19-cd007d75799c.jpg "2D Structure of (1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-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 | 97.48% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.64% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.98% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.83% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.72% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.79% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.04% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.39% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.31% | 100.00% |
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.
| Picrasma javanica |
| Picrasma quassioides |
| PubChem | 14733740 |
| LOTUS | LTS0176074 |
| wikiData | Q104396652 |