(1R,3aS,4E,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(2Z)-2-[(5S)-5-hydroperoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
| Internal ID | a8e21d3a-2b16-4a10-a9ab-a626b1ca4e28 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Vitamin D and derivatives |
| IUPAC Name | (1R,3aS,4E,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(2Z)-2-[(5S)-5-hydroperoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OO)C |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)OO)C |
| InChI | InChI=1S/C28H44O2/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(30-29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 |
| InChI Key | UZDFTFHQIQFFDP-RKHKHRCZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O2 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (1R,3aS,4E,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(2Z)-2-[(5S)-5-hydroperoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene](https://plantaedb.com/storage/docs/compounds/2023/11/18832110-85bb-11ee-b9d1-4da801788394.jpg "2D Structure of (1R,3aS,4E,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(2Z)-2-[(5S)-5-hydroperoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene")
| 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 |
|---|---|---|---|---|
| CHEMBL1977 | P11473 | Vitamin D receptor | 98.34% | 99.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.94% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.56% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.36% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.87% | 82.69% |
| CHEMBL240 | Q12809 | HERG | 93.75% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.95% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.60% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.33% | 97.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.28% | 93.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.05% | 99.18% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.05% | 91.07% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.84% | 91.49% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.18% | 98.10% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.53% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.69% | 97.14% |
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.
| Zanthoxylum ailanthoides |
| PubChem | 163080775 |
| LOTUS | LTS0040956 |
| wikiData | Q105282119 |