(1R,2S,4R,5S,6S,7R,8R,11S)-7-hydroxy-6-methyl-11-propan-2-yl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[9-oxatricyclo[6.2.1.02,6]undecane-5,2'-oxirane]-10-one
Internal ID | 3620d478-c2a7-4e3f-a782-d85e64283dbb |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | (1R,2S,4R,5S,6S,7R,8R,11S)-7-hydroxy-6-methyl-11-propan-2-yl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[9-oxatricyclo[6.2.1.02,6]undecane-5,2'-oxirane]-10-one |
SMILES (Canonical) | CC(C)C1C2C3CC(C4(C3(C(C1OC2=O)O)C)CO4)OC5C(C(C(C(O5)CO)O)O)O |
SMILES (Isomeric) | CC(C)[C@H]1[C@H]2[C@@H]3C[C@H]([C@]4([C@@]3([C@H]([C@@H]1OC2=O)O)C)CO4)O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O |
InChI | InChI=1S/C21H32O10/c1-7(2)11-12-8-4-10(30-19-15(25)14(24)13(23)9(5-22)29-19)21(6-28-21)20(8,3)17(26)16(11)31-18(12)27/h7-17,19,22-26H,4-6H2,1-3H3/t8-,9-,10+,11-,12+,13-,14+,15-,16+,17-,19-,20-,21-/m0/s1 |
InChI Key | VDOXHFZQCMWZFW-UWPSVJCMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H32O10 |
Molecular Weight | 444.50 g/mol |
Exact Mass | 444.19954721 g/mol |
Topological Polar Surface Area (TPSA) | 158.00 Ų |
XlogP | -1.00 |
There are no found synonyms. |
![2D Structure of (1R,2S,4R,5S,6S,7R,8R,11S)-7-hydroxy-6-methyl-11-propan-2-yl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[9-oxatricyclo[6.2.1.02,6]undecane-5,2'-oxirane]-10-one 2D Structure of (1R,2S,4R,5S,6S,7R,8R,11S)-7-hydroxy-6-methyl-11-propan-2-yl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[9-oxatricyclo[6.2.1.02,6]undecane-5,2'-oxirane]-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/4c04b490-8674-11ee-ba65-93bec002fc46.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.32% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.29% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.51% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.34% | 97.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 90.03% | 97.79% |
CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.01% | 96.47% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.94% | 95.56% |
CHEMBL220 | P22303 | Acetylcholinesterase | 83.87% | 94.45% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.56% | 96.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.16% | 97.36% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.52% | 96.61% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.47% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.95% | 92.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.30% | 98.75% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.13% | 95.71% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.10% | 90.08% |
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.
Dendrobium moniliforme |
PubChem | 162943137 |
LOTUS | LTS0172198 |
wikiData | Q105284305 |