[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | 05aca314-0d3c-4933-b97f-0a5cd4709d50 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O |
| SMILES (Isomeric) | CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O |
| InChI | InChI=1S/C31H50O13/c1-28-7-3-8-29(2,18(28)6-9-30-10-15(4-5-19(28)30)31(40,13-30)14-33)27(39)44-26-24(22(37)21(36)17(11-32)42-26)43-25-23(38)20(35)16(34)12-41-25/h15-26,32-38,40H,3-14H2,1-2H3 |
| InChI Key | WIWGMWMZHXXIAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O13 |
| Molecular Weight | 630.70 g/mol |
| Exact Mass | 630.32514165 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6db2d810-855b-11ee-878d-25a4d9ee1673.jpg "2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate")
| 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 | 98.85% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.23% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.80% | 96.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.57% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.75% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.69% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.52% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.61% | 97.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.14% | 96.21% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.90% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.74% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.36% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.34% | 95.58% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.49% | 97.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.09% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.30% | 83.57% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.00% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.72% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.54% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.24% | 92.62% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.16% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.55% | 83.82% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.21% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.94% | 100.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.80% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.16% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.73% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.39% | 92.86% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.20% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.11% | 86.92% |
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.
| Eremosis triflosculosa |
| PubChem | 163022542 |
| LOTUS | LTS0078151 |
| wikiData | Q105306566 |