[(3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxypentanoate
| Internal ID | 32840a7c-6a11-4571-ad5a-3bdd77f790ed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxypentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O6/c1-8-19(33)17-25(34)37-24-18-23-29(4)15-10-14-28(3,9-2)21(29)13-16-30(23,5)22-12-11-20-26(31(22,24)6)27(35)38-32(20,7)36/h11-12,19,21-24,33,36H,8-10,13-18H2,1-7H3/t19-,21-,22-,23+,24-,28-,29-,30-,31+,32-/m0/s1 |
| InChI Key | VFNCNKUOQSBSAZ-QSLABAKKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H48O6 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of [(3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxypentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4339b560-8567-11ee-b987-679abda34e00.jpg "2D Structure of [(3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxypentanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.07% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.07% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.78% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.30% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.25% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.71% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.55% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.16% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.44% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.46% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.24% | 92.88% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.97% | 97.28% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.80% | 95.50% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.58% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.58% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.38% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.19% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.16% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.07% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163019261 |
| LOTUS | LTS0216046 |
| wikiData | Q105285461 |