(1S,2R,3S,5R,6R,8S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[4.4.0.02,8]decan-7-one
Internal ID | f6fa4f7d-4a07-40c2-836f-f46e11fd2643 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | (1S,2R,3S,5R,6R,8S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[4.4.0.02,8]decan-7-one |
SMILES (Canonical) | CC12CCC3C1(C(CC(C3C2=O)C(C)(C)O)OC4C(C(C(C(O4)CO)O)O)O)C |
SMILES (Isomeric) | C[C@]12CC[C@@H]3[C@]1([C@H](C[C@H]([C@@H]3C2=O)C(C)(C)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)C |
InChI | InChI=1S/C21H34O8/c1-19(2,27)10-7-12(21(4)9-5-6-20(21,3)17(26)13(9)10)29-18-16(25)15(24)14(23)11(8-22)28-18/h9-16,18,22-25,27H,5-8H2,1-4H3/t9-,10+,11-,12-,13+,14+,15+,16-,18+,20+,21-/m0/s1 |
InChI Key | HOFNOWPHWMXFGN-YYSBVDMOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H34O8 |
Molecular Weight | 414.50 g/mol |
Exact Mass | 414.22536804 g/mol |
Topological Polar Surface Area (TPSA) | 137.00 Ų |
XlogP | -0.20 |
There are no found synonyms. |
![2D Structure of (1S,2R,3S,5R,6R,8S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[4.4.0.02,8]decan-7-one 2D Structure of (1S,2R,3S,5R,6R,8S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[4.4.0.02,8]decan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/9f6c5f80-86ad-11ee-85c3-a7ccbebb8372.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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.37% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.32% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.54% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.27% | 86.33% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.93% | 97.79% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.26% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.92% | 89.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.13% | 93.04% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.95% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.14% | 96.43% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.06% | 94.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.78% | 97.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.88% | 94.45% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.26% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.25% | 92.50% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.16% | 95.71% |
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 | 162874306 |
LOTUS | LTS0048184 |
wikiData | Q105031255 |