(3R,6R)-6-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2,3-trimethylheptan-3-ol
| Internal ID | eb2aa4de-0823-48c2-b18e-4e72bdabcb11 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,6R)-6-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2,3-trimethylheptan-3-ol |
| SMILES (Canonical) | CC(CCC(C)(C(C)(C)C)O)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC)C)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@](C)(C(C)(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC)C)C)C |
| InChI | InChI=1S/C33H58O2/c1-22(14-21-33(10,34)28(2,3)4)23-15-19-32(9)25-12-13-26-29(5,6)27(35-11)17-18-30(26,7)24(25)16-20-31(23,32)8/h16,22-23,25-27,34H,12-15,17-21H2,1-11H3/t22-,23-,25-,26+,27+,30-,31-,32+,33-/m1/s1 |
| InChI Key | BHRDGZXALYWEPJ-JZEUWIJXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H58O2 |
| Molecular Weight | 486.80 g/mol |
| Exact Mass | 486.44368109 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of (3R,6R)-6-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2,3-trimethylheptan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/89037780-861b-11ee-a708-f730794a2ef5.jpg "2D Structure of (3R,6R)-6-[(3S,5R,8S,10S,13R,14S,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2,3-trimethylheptan-3-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.01% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.05% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.55% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.25% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.69% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.24% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.88% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.70% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.46% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.54% | 94.78% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.47% | 91.03% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.65% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.35% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.31% | 85.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.05% | 93.00% |
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.
| Neolitsea pulchella |
| PubChem | 162885281 |
| LOTUS | LTS0044813 |
| wikiData | Q104936180 |