[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Internal ID | c10a4ce5-aab5-4c75-90b5-f4f6926f2e74 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
SMILES (Canonical) | CC1(CCC(C2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC6C(C(C(C(O6)CO)O)O)O |
SMILES (Isomeric) | CC1(CCC(C2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC6C(C(C(C(O6)CO)O)O)O |
InChI | InChI=1S/C32H52O15/c1-29(28(42)47-27-25(41)23(39)21(37)16(11-34)45-27)7-6-19(46-26-24(40)22(38)20(36)15(10-33)44-26)30(2)17(29)5-8-31-9-14(3-4-18(30)31)32(43,12-31)13-35/h14-27,33-41,43H,3-13H2,1-2H3 |
InChI Key | WFMUUUXXUIVMAH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H52O15 |
Molecular Weight | 676.70 g/mol |
Exact Mass | 676.33062095 g/mol |
Topological Polar Surface Area (TPSA) | 256.00 Ų |
XlogP | -1.30 |
There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate 2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7633ae70-8429-11ee-9b8b-876b387ae69e.jpg)
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.24% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.08% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.10% | 94.45% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.64% | 96.21% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.96% | 100.00% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.19% | 92.98% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.90% | 92.86% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.51% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.51% | 95.89% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.47% | 96.61% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.19% | 96.77% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.00% | 91.24% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.92% | 92.62% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.20% | 92.88% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.90% | 97.86% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.42% | 99.17% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.34% | 97.14% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.73% | 92.50% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.68% | 92.78% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.61% | 94.33% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.53% | 92.32% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.26% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.62% | 91.19% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.81% | 82.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.62% | 86.33% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.53% | 95.83% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.50% | 100.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.18% | 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.
Diplospora dubia |
PubChem | 75597451 |
LOTUS | LTS0123573 |
wikiData | Q105304072 |