(3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) 3,4-dimethoxybenzoate
| Internal ID | 4de0e70e-48a7-483f-9c74-2738ed3f3254 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | (3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) 3,4-dimethoxybenzoate |
| SMILES (Canonical) | CC(C)C1(CC(C2(C1C(CC3(C(C2O)O3)C)OC(=O)C4=CC(=C(C=C4)OC)OC)C)OC(=O)C)O |
| SMILES (Isomeric) | CC(C)C1(CC(C2(C1C(CC3(C(C2O)O3)C)OC(=O)C4=CC(=C(C=C4)OC)OC)C)OC(=O)C)O |
| InChI | InChI=1S/C26H36O9/c1-13(2)26(30)12-19(33-14(3)27)25(5)20(26)18(11-24(4)22(35-24)21(25)28)34-23(29)15-8-9-16(31-6)17(10-15)32-7/h8-10,13,18-22,28,30H,11-12H2,1-7H3 |
| InChI Key | IBEZMJKOIASRKO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/066141b0-85aa-11ee-881a-f13d7ade9d98.jpg "2D Structure of (3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) 3,4-dimethoxybenzoate")
| 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 | 97.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.28% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.99% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.03% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.89% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.34% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.62% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.45% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.37% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.63% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.53% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.48% | 96.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.26% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.64% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.74% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.88% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.58% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.73% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.67% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.61% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.49% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.69% | 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.
| Ferula lapidosa |
| PubChem | 45934331 |
| LOTUS | LTS0083641 |
| wikiData | Q105036476 |