[(5aS,5bR,7aR,11aR,11bS,13R,13aS)-2-[4-[(5aS,5bS,7aR,11aR,11bR,13R,13aR)-13-acetyloxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-2-yl]butyl]-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-yl] acetate
| Internal ID | e84b5794-c352-4ac7-8bf7-83bf40eb788e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(5aS,5bR,7aR,11aR,11bS,13R,13aS)-2-[4-[(5aS,5bS,7aR,11aR,11bR,13R,13aR)-13-acetyloxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-2-yl]butyl]-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H84N2O4/c1-37(61)63-49-31-47-53(7)25-15-23-51(3,4)43(53)21-27-55(47,9)45-19-17-39-33-59(35-41(39)57(45,49)11)29-13-14-30-60-34-40-18-20-46-56(10)28-22-44-52(5,6)24-16-26-54(44,8)48(56)32-50(64-38(2)62)58(46,12)42(40)36-60/h17-20,33-36,43-50H,13-16,21-32H2,1-12H3/t43-,44-,45+,46+,47-,48+,49-,50-,53-,54-,55-,56+,57+,58-/m1/s1 |
| InChI Key | DDWMBBUPKZFUBF-VQHOYEKXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C58H84N2O4 |
| Molecular Weight | 873.30 g/mol |
| Exact Mass | 872.64310916 g/mol |
| Topological Polar Surface Area (TPSA) | 62.50 Ų |
| XlogP | 14.80 |
| There are no found synonyms. |
![2D Structure of [(5aS,5bR,7aR,11aR,11bS,13R,13aS)-2-[4-[(5aS,5bS,7aR,11aR,11bR,13R,13aR)-13-acetyloxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-2-yl]butyl]-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ee7ca520-8314-11ee-ad1c-7b9547c1ce07.jpg "2D Structure of [(5aS,5bR,7aR,11aR,11bS,13R,13aS)-2-[4-[(5aS,5bS,7aR,11aR,11bR,13R,13aR)-13-acetyloxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-2-yl]butyl]-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.77% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.33% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.87% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.65% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.48% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.42% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 85.17% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.95% | 94.75% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 80.26% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.12% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 162977078 |
| LOTUS | LTS0122403 |
| wikiData | Q104976981 |