(5R,6S)-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-methylheptane-2,5-diol
| Internal ID | 019df318-1c71-4449-a9be-b604f7125ccb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,6S)-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-methylheptane-2,5-diol |
| SMILES (Canonical) | CC(C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC)C)C)C)C(CCC(C)(C)O)O |
| SMILES (Isomeric) | C[C@@H]([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)[C@@H](CCC(C)(C)O)O |
| InChI | InChI=1S/C31H54O3/c1-20(24(32)14-16-27(2,3)33)21-12-18-31(8)23-10-11-25-28(4,5)26(34-9)15-17-29(25,6)22(23)13-19-30(21,31)7/h13,20-21,23-26,32-33H,10-12,14-19H2,1-9H3/t20-,21+,23+,24+,25-,26-,29+,30+,31-/m0/s1 |
| InChI Key | PQEZOFBYLSEGJF-MLAYXGBKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H54O3 |
| Molecular Weight | 474.80 g/mol |
| Exact Mass | 474.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of (5R,6S)-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-methylheptane-2,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1c0898d0-83d0-11ee-9b3a-61858fdaa723.jpg "2D Structure of (5R,6S)-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-methylheptane-2,5-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 | 99.48% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.38% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.54% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.90% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.59% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.46% | 91.03% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.16% | 94.78% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.54% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.21% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.26% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.78% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.51% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.62% | 94.45% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.21% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.82% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.07% | 92.94% |
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.
| Pinus monticola |
| PubChem | 162913104 |
| LOTUS | LTS0193625 |
| wikiData | Q105213203 |