[(2'S,3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate
| Internal ID | cdfbeaba-a307-4ce5-8f82-1a785de14299 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(2'S,3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate |
| SMILES (Canonical) | CC1CC12CCCC3(C2CCC4(C3CC(C5(C4CCC6=C5C(=O)OC6C)C)OC(=O)CC(C)O)C)C |
| SMILES (Isomeric) | C[C@H]1C[C@@]12CCC[C@]3([C@H]2CC[C@@]4([C@@H]3C[C@@H]([C@]5([C@H]4CCC6=C5C(=O)O[C@@H]6C)C)OC(=O)CC(C)O)C)C |
| InChI | InChI=1S/C31H46O5/c1-17-16-31(17)12-7-11-28(4)22(31)10-13-29(5)21-9-8-20-19(3)35-27(34)26(20)30(21,6)24(15-23(28)29)36-25(33)14-18(2)32/h17-19,21-24,32H,7-16H2,1-6H3/t17-,18?,19+,21-,22+,23+,24-,28-,29-,30+,31-/m0/s1 |
| InChI Key | SAYLZVSSPJIKMV-SJBVAVHISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of [(2'S,3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7763e530-876e-11ee-b685-ef3ed185b770.jpg "2D Structure of [(2'S,3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate")
| 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 | 97.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.67% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.60% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.40% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.59% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.57% | 98.10% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.53% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.45% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.36% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.21% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.22% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.94% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.54% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.59% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.14% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.47% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.40% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.02% | 93.03% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.25% | 82.50% |
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 | 10601409 |
| LOTUS | LTS0065532 |
| wikiData | Q105249234 |