(3R,3aS,6S,7aS)-3a-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-3,6,7,7a-tetrahydro-2H-indol-3-ol
| Internal ID | bad953ff-2918-4904-ba49-a6c18ee25e79 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (3R,3aS,6S,7aS)-3a-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-3,6,7,7a-tetrahydro-2H-indol-3-ol |
| SMILES (Canonical) | CN1CC(C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CO)OCO4)O |
| SMILES (Isomeric) | CN1C[C@@H]([C@]2([C@@H]1C[C@@H](C=C2)OC)C3=CC4=C(C=C3CO)OCO4)O |
| InChI | InChI=1S/C18H23NO5/c1-19-8-17(21)18(4-3-12(22-2)6-16(18)19)13-7-15-14(23-10-24-15)5-11(13)9-20/h3-5,7,12,16-17,20-21H,6,8-10H2,1-2H3/t12-,16+,17+,18+/m1/s1 |
| InChI Key | XEEPVFFWNATEGX-IEGACIPQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H23NO5 |
| Molecular Weight | 333.40 g/mol |
| Exact Mass | 333.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (3R,3aS,6S,7aS)-3a-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-3,6,7,7a-tetrahydro-2H-indol-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2e05b7e0-853d-11ee-9106-59d803b3919c.jpg "2D Structure of (3R,3aS,6S,7aS)-3a-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-3,6,7,7a-tetrahydro-2H-indol-3-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.95% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.33% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.49% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.89% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.48% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.10% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.89% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.28% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.23% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.34% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.29% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.51% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.24% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.05% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.52% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.11% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.64% | 95.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.62% | 89.50% |
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.
| Hippeastrum puniceum |
| PubChem | 12443293 |
| LOTUS | LTS0069874 |
| wikiData | Q105326308 |