(3R,8R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
| Internal ID | a3127b3c-147c-4abe-bc34-6b4801451eee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,8R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C |
| SMILES (Isomeric) | CC(=CCC[C@@](C)(C1CC[C@@]2(C1C(CC3[C@]2(CCC4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O)C |
| InChI | InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20?,21?,22?,23?,24-,25?,27+,28-,29-,30+/m1/s1 |
| InChI Key | PYXFVCFISTUSOO-AQTBSZEMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O3 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.20 |
| 6892-79-1 |
![2D Structure of (3R,8R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol](https://plantaedb.com/storage/docs/compounds/2023/11/e86e2790-85f7-11ee-8d09-c783466e80c3.jpg "2D Structure of (3R,8R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol")
| 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 | 97.12% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.23% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.08% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.09% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.30% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.18% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.88% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.36% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.78% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.83% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.64% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.57% | 94.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.23% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.05% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.98% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.30% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.29% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.46% | 99.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.21% | 95.50% |
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.
| Betula costata |
| Betula fruticosa |
| Betula glandulosa |
| Betula humilis |
| Betula pendula |
| Betula pendula subsp. mandshurica |
| Betula pubescens |
| PubChem | 139292018 |
| LOTUS | LTS0070019 |
| wikiData | Q104394082 |