(8S,9R,10S,13S,14S,16R,17R)-2,16-dihydroxy-4,4,10,13-tetramethyl-17-[(2R,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione
| Internal ID | 8ff18dbb-2076-4b66-a8e5-1483729eb6f2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (8S,9R,10S,13S,14S,16R,17R)-2,16-dihydroxy-4,4,10,13-tetramethyl-17-[(2R,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione |
| SMILES (Canonical) | CC1(C2=CCC3C4CC(C(C4(CC(=O)C3C2(C=C(C1=O)O)C)C)C(C)(C(=O)CC(C(C)(C)O)O)O)O)C |
| SMILES (Isomeric) | C[C@]12CC(=O)[C@@H]3[C@H]([C@@H]1C[C@H]([C@@H]2[C@](C)(C(=O)C[C@H](C(C)(C)O)O)O)O)CC=C4[C@]3(C=C(C(=O)C4(C)C)O)C |
| InChI | InChI=1S/C29H42O8/c1-25(2)19-9-8-14-15-10-16(30)23(29(7,37)21(34)11-20(33)26(3,4)36)27(15,5)12-17(31)22(14)28(19,6)13-18(32)24(25)35/h9,13-16,20,22-23,30,32-33,36-37H,8,10-12H2,1-7H3/t14-,15-,16+,20+,22-,23-,27-,28+,29-/m0/s1 |
| InChI Key | LJINSKLQQVKVAS-RMJGZJGGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O8 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (8S,9R,10S,13S,14S,16R,17R)-2,16-dihydroxy-4,4,10,13-tetramethyl-17-[(2R,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0dd31fc0-873c-11ee-8d2c-5139a0595a4a.jpg "2D Structure of (8S,9R,10S,13S,14S,16R,17R)-2,16-dihydroxy-4,4,10,13-tetramethyl-17-[(2R,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione")
| 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 | 98.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.10% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.00% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.19% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.03% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.94% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.03% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.63% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.01% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.83% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.74% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.03% | 91.07% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.76% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.50% | 93.56% |
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.
| Helicteres angustifolia |
| PubChem | 163020405 |
| LOTUS | LTS0194603 |
| wikiData | Q105152605 |