[(2R,4R,4aS,4bR,8aR,10R,10aR)-10-acetyloxy-2-ethenyl-6,10a-dihydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,8a,9,10-hexahydrophenanthren-4-yl] benzoate
| Internal ID | d2ac27c2-0776-48f5-b0d1-c8aa9b2ba69f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R,4R,4aS,4bR,8aR,10R,10aR)-10-acetyloxy-2-ethenyl-6,10a-dihydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,8a,9,10-hexahydrophenanthren-4-yl] benzoate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(=O)C(=CC2(C3C1(C(=O)C(CC3OC(=O)C4=CC=CC=C4)(C)C=C)O)C)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@](C=C(C(=O)C2(C)C)O)([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)C |
| InChI | InChI=1S/C29H34O8/c1-7-27(5)15-19(37-24(33)17-11-9-8-10-12-17)22-28(6)14-18(31)23(32)26(3,4)20(28)13-21(36-16(2)30)29(22,35)25(27)34/h7-12,14,19-22,31,35H,1,13,15H2,2-6H3/t19-,20+,21-,22-,27+,28+,29+/m1/s1 |
| InChI Key | HXCKVTPYCFBNAQ-LGWYJBSXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H34O8 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(2R,4R,4aS,4bR,8aR,10R,10aR)-10-acetyloxy-2-ethenyl-6,10a-dihydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,8a,9,10-hexahydrophenanthren-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/69b68820-85c8-11ee-9773-d9feb6d15f41.jpg "2D Structure of [(2R,4R,4aS,4bR,8aR,10R,10aR)-10-acetyloxy-2-ethenyl-6,10a-dihydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,8a,9,10-hexahydrophenanthren-4-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.58% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.65% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.33% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.32% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.24% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.18% | 91.19% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 90.86% | 97.53% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.17% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.99% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.01% | 94.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.46% | 82.69% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.42% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.86% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.53% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.06% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.97% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.97% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.48% | 89.00% |
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.
| Orthosiphon aristatus var. aristatus |
| PubChem | 156020228 |
| LOTUS | LTS0199233 |
| wikiData | Q105034921 |