[6-Acetyloxy-10-[(4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
| Internal ID | e437ff1b-ac07-4aa6-976c-5436e1360b77 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [6-acetyloxy-10-[(4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H60O5/c1-25(2)30-21-29-15-16-37-41(7,8)17-13-19-43(37,11)33(29)23-36(30)49-39-38(48-28(6)46)32-22-31(26(3)4)35(47-27(5)45)24-34(32)44(12)20-14-18-42(9,10)40(39)44/h15-16,21-26,37-40H,13-14,17-20H2,1-12H3 |
| InChI Key | BBCILNXOYDORQP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H60O5 |
| Molecular Weight | 668.90 g/mol |
| Exact Mass | 668.44407501 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 12.40 |
| There are no found synonyms. |
![2D Structure of [6-Acetyloxy-10-[(4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e82cb040-882a-11ee-b81f-0f3a59066672.jpg "2D Structure of [6-Acetyloxy-10-[(4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-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 | 98.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.74% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.42% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.10% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.65% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.28% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.54% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.49% | 82.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.14% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.79% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.78% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.93% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.87% | 94.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.81% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.27% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.15% | 96.77% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.35% | 91.65% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.04% | 91.03% |
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.
| Calocedrus formosana |
| PubChem | 73042135 |
| LOTUS | LTS0193381 |
| wikiData | Q104922642 |