[(1R,3S,3aR,9S,9aS)-3-acetyloxy-1-hydroxy-3a,6-dimethyl-1-propan-2-yl-3,4,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulen-9-yl] 4-methoxybenzoate
| Internal ID | 2e792a64-ae9a-48c9-ba5d-fe0051753d97 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | [(1R,3S,3aR,9S,9aS)-3-acetyloxy-1-hydroxy-3a,6-dimethyl-1-propan-2-yl-3,4,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulen-9-yl] 4-methoxybenzoate |
| SMILES (Canonical) | CC1=CCC2(C(CC(C2C(CC1)OC(=O)C3=CC=C(C=C3)OC)(C(C)C)O)OC(=O)C)C |
| SMILES (Isomeric) | CC1=CC[C@]2([C@H](C[C@]([C@@H]2[C@H](CC1)OC(=O)C3=CC=C(C=C3)OC)(C(C)C)O)OC(=O)C)C |
| InChI | InChI=1S/C26H36O6/c1-16(2)26(29)15-22(31-18(4)27)25(5)14-13-17(3)7-12-21(23(25)26)32-24(28)19-8-10-20(30-6)11-9-19/h8-11,13,16,21-23,29H,7,12,14-15H2,1-6H3/t21-,22-,23+,25-,26+/m0/s1 |
| InChI Key | SPYODEGYWFSTDZ-RZDFJLBCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O6 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,3aR,9S,9aS)-3-acetyloxy-1-hydroxy-3a,6-dimethyl-1-propan-2-yl-3,4,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulen-9-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/01581450-85d8-11ee-b2a0-a1c862209d58.jpg "2D Structure of [(1R,3S,3aR,9S,9aS)-3-acetyloxy-1-hydroxy-3a,6-dimethyl-1-propan-2-yl-3,4,7,8,9,9a-hexahydro-2H-cyclopenta[8]annulen-9-yl] 4-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.32% | 90.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.52% | 93.99% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 92.86% | 94.97% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.51% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.19% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.83% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.56% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.83% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.90% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.80% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.27% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.98% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.40% | 94.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.52% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.80% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.38% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.34% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.82% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.27% | 99.17% |
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 vesceritensis |
| PubChem | 162817011 |
| LOTUS | LTS0095120 |
| wikiData | Q105257684 |