(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate
| Internal ID | fd122021-91ee-4bd1-9c47-7d759ba58a0d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives |
| IUPAC Name | [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | CC1(C2CCC1(C(C2)OC(=O)C3=CC(=C(C=C3)O)OC)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)C3=CC(=C(C=C3)O)OC |
| InChI | InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3/t12-,15+,18+/m0/s1 |
| InChI Key | KTOAGBIQQPGNIR-WBHUJUFNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O4 |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.40 |
| tschimganin |
| (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate |
| chimganin |
| CHEBI:142517 |
| [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate |
![2D Structure of (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r4s-177-trimethylbicyclo221heptan-2-yl-4-hydroxy-3-methoxybenzoate.jpg "2D Structure of (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate")
| 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 | 97.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.52% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.38% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.33% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 89.33% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.80% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.01% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.02% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.40% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.48% | 97.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.10% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.02% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.27% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.02% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.41% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.63% | 94.00% |
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.
| Ferula calcarea |
| Ferula dissecta |
| Ferula karatavica |
| Ferula ovina |
| Ferula pallida |
| Ferula persica |
| PubChem | 1294694 |
| LOTUS | LTS0138223 |
| wikiData | Q104396417 |