(2R,6R)-6-[(4S,5S,7S,10S,13R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
| Internal ID | a94a4e15-1afd-4f86-af85-4de6e4f23517 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2R,6R)-6-[(4S,5S,7S,10S,13R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid |
| SMILES (Canonical) | CC1C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3=CCC4C(C)CCC(=C)C(C)C(=O)O)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2C[C@@H](C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4(C3=CC[C@@H]4[C@H](C)CCC(=C)[C@@H](C)C(=O)O)C)O |
| InChI | InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h10,16-19,21,23,31H,1,7-9,11-14H2,2-6H3,(H,33,34)/t16-,17-,18+,19-,21+,23+,28+,29-/m1/s1 |
| InChI Key | ZPSJWLSADLCKBZ-MNGIRRGESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H40O5 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (2R,6R)-6-[(4S,5S,7S,10S,13R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/76900760-84e7-11ee-af16-1784191b5061.jpg "2D Structure of (2R,6R)-6-[(4S,5S,7S,10S,13R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.07% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.22% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.71% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.02% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.76% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.59% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.34% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.36% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.30% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.53% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.00% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.91% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.76% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.63% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.14% | 90.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.82% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.67% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.54% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.34% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.27% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.10% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.07% | 97.50% |
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 | 162857391 |
| LOTUS | LTS0072095 |
| wikiData | Q105381163 |