(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione
| Internal ID | 5c302c79-d3d0-48c3-a2c7-4a568c7b6023 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione |
| SMILES (Canonical) | CC1CC(OC1=O)C(C(C)C2C3C2(CCC45C(CCC6C(OC7C6(C4O)OC(=O)C7)(C)C)C(=O)C3(O5)O)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]45[C@@H](CC[C@@H]6[C@]7([C@H]4O)[C@@H](CC(=O)O7)OC6(C)C)C(=O)[C@]3(O5)O)C)O |
| InChI | InChI=1S/C29H40O10/c1-12-10-15(36-23(12)33)20(31)13(2)19-21-26(19,5)8-9-27-14(22(32)29(21,35)39-27)6-7-16-25(3,4)37-17-11-18(30)38-28(16,17)24(27)34/h12-17,19-21,24,31,34-35H,6-11H2,1-5H3/t12-,13+,14+,15+,16+,17-,19-,20+,21+,24+,26-,27-,28-,29+/m1/s1 |
| InChI Key | OCNDEFBAGRLMSW-JDMIATJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O10 |
| Molecular Weight | 548.60 g/mol |
| Exact Mass | 548.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0b76d9c0-8592-11ee-94df-f123ee769c52.jpg "2D Structure of (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.77% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.71% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.45% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.37% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.80% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.72% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.59% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.56% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.00% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.46% | 97.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.45% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.00% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.25% | 96.38% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.11% | 97.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.81% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.61% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.96% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.43% | 95.58% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.13% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.47% | 93.04% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.89% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.67% | 91.19% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.58% | 95.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.31% | 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.
| Schisandra arisanensis |
| PubChem | 46872938 |
| LOTUS | LTS0116599 |
| wikiData | Q105189462 |