(3R,5aS,5bR,7aR,11aR,11bS,13R,13aS)-13-hydroxy-11a-(hydroxymethyl)-3,5b,8,8,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one
| Internal ID | f6e299d7-5c40-47c8-82e9-28bad7e0996f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (3R,5aS,5bR,7aR,11aR,11bS,13R,13aS)-13-hydroxy-11a-(hydroxymethyl)-3,5b,8,8,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one |
| SMILES (Canonical) | CC1C2=C(C(=O)O1)C3(C(CC2)C4(CCC5C(CCCC5(C4CC3O)CO)(C)C)C)C |
| SMILES (Isomeric) | C[C@@H]1C2=C(C(=O)O1)[C@@]3([C@@H](CC2)[C@@]4(CC[C@H]5[C@@]([C@H]4C[C@H]3O)(CCCC5(C)C)CO)C)C |
| InChI | InChI=1S/C26H40O4/c1-15-16-7-8-18-24(4)12-9-17-23(2,3)10-6-11-26(17,14-27)19(24)13-20(28)25(18,5)21(16)22(29)30-15/h15,17-20,27-28H,6-14H2,1-5H3/t15-,17-,18+,19+,20-,24+,25-,26-/m1/s1 |
| InChI Key | CGYKWNAZXSRFCL-OUPBOECZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O4 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (3R,5aS,5bR,7aR,11aR,11bS,13R,13aS)-13-hydroxy-11a-(hydroxymethyl)-3,5b,8,8,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/cd8c4b90-8585-11ee-a001-039a569716b1.jpg "2D Structure of (3R,5aS,5bR,7aR,11aR,11bS,13R,13aS)-13-hydroxy-11a-(hydroxymethyl)-3,5b,8,8,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one")
| 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 | 96.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.96% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.96% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.97% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.60% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.72% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.32% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.79% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.42% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.73% | 96.09% |
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 | 162873800 |
| LOTUS | LTS0080129 |
| wikiData | Q104958397 |