[(2S,4aS,4bR,7S,8S,8aR,10aR)-4',5'-diacetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate
| Internal ID | 46ca24c5-24f5-43b9-85d1-d30d3bfa1237 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(2S,4aS,4bR,7S,8S,8aR,10aR)-4',5'-diacetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate |
| SMILES (Canonical) | CC1CCC2C3(CCC(C(C3CCC2(C14CC5=C(O4)C(=CC(=C5OC(=O)C)OC(=O)C)C)C)(C)C)OC(=O)C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14CC5=C(O4)C(=CC(=C5OC(=O)C)OC(=O)C)C)C)(C)C)OC(=O)C)C |
| InChI | InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3/t19-,25-,26+,27-,31-,32+,33-/m0/s1 |
| InChI Key | QYWYPTRFMCEXQU-XGNZJLIISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H46O7 |
| Molecular Weight | 554.70 g/mol |
| Exact Mass | 554.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of [(2S,4aS,4bR,7S,8S,8aR,10aR)-4',5'-diacetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/e7a9fbe0-26bf-11ee-b820-115ab48f3400.jpg "2D Structure of [(2S,4aS,4bR,7S,8S,8aR,10aR)-4',5'-diacetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate")
| 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 | 95.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.27% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.87% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.74% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.01% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.89% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.75% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.09% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.00% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.45% | 95.89% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.74% | 97.53% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.70% | 97.14% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.34% | 92.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.18% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.49% | 100.00% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.13% | 94.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.11% | 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.
| Polygala sibirica |
| Solanum lycopersicum |
| PubChem | 10460325 |
| NPASS | NPC135076 |
| LOTUS | LTS0107568 |
| wikiData | Q105231024 |