(1S,3S,4R,8R,9R,10S,11R,12R,14S,15R,19R,20R,21S,22R)-9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
| Internal ID | 5ef9bff3-853b-438f-a62e-4611548fbeb2 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | (1S,3S,4R,8R,9R,10S,11R,12R,14S,15R,19R,20R,21S,22R)-9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H92O14/c1-33(2)27-23-19-15-11-7-9-13-17-21-25-29-37-35(5)47(57)59-31-40-42(52)44(54)46(56)50(64-40)62-38(30-26-22-18-14-10-8-12-16-20-24-28-34(3)4)36(6)48(58)60-32-39-41(51)43(53)45(55)49(61-37)63-39/h33-46,49-56H,7-32H2,1-6H3/t35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,46-,49-,50+/m1/s1 |
| InChI Key | TURVNPRDJNOSQM-OARJZOFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H92O14 |
| Molecular Weight | 917.30 g/mol |
| Exact Mass | 916.64870760 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 11.60 |
| There are no found synonyms. |
![2D Structure of (1S,3S,4R,8R,9R,10S,11R,12R,14S,15R,19R,20R,21S,22R)-9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/303f2a90-8448-11ee-ac6a-75f524bed884.jpg "2D Structure of (1S,3S,4R,8R,9R,10S,11R,12R,14S,15R,19R,20R,21S,22R)-9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione")
| 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 | 97.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.89% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.94% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.94% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.36% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.80% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.56% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.79% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.56% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.10% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.08% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.30% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.01% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.26% | 94.80% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.90% | 96.00% |
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.
| There are no matching plants. |
| PubChem | 162919385 |
| LOTUS | LTS0137016 |
| wikiData | Q105264983 |