(E,4R,6R)-4-hydroxy-6-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
| Internal ID | 10c0c38c-d4a2-485a-9cb2-a699b62e9230 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (E,4R,6R)-4-hydroxy-6-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CC(C=C(C)C(=O)O)O)C1(CC=C2C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@H](C[C@H](/C=C(\C)/C(=O)O)O)[C@@]1(CC=C2[C@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H46O4/c1-18(26(33)34)16-20(31)17-19(2)29(6)14-11-23-21-8-9-24-27(3,4)25(32)12-13-28(24,5)22(21)10-15-30(23,29)7/h8,11,16,19-20,22,24-25,31-32H,9-10,12-15,17H2,1-7H3,(H,33,34)/b18-16+/t19-,20+,22-,24+,25-,28-,29+,30-/m1/s1 |
| InChI Key | UPHZQTDFAGIZQK-DHSGVFBSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (E,4R,6R)-4-hydroxy-6-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/236f6ae0-85d2-11ee-b9aa-1b380fa3f30c.jpg "2D Structure of (E,4R,6R)-4-hydroxy-6-[(3R,5R,9S,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,9,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.55% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.87% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.32% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.60% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.26% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.85% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.71% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.43% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.73% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.54% | 96.47% |
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.
| Abies mariesii |
| PubChem | 13820712 |
| LOTUS | LTS0084386 |
| wikiData | Q105276813 |