(2R,5S)-5-[(3R)-3-[(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]butyl]-2,4,4-trimethyl-1,3-dioxolane
| Internal ID | 40eb070d-5f0e-4c3d-ba3a-784fa0b67463 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,5S)-5-[(3R)-3-[(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]butyl]-2,4,4-trimethyl-1,3-dioxolane |
| SMILES (Canonical) | CC1OC(C(O1)(C)C)CCC(C)C2CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C |
| SMILES (Isomeric) | C[C@@H]1O[C@H](C(O1)(C)C)CC[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C |
| InChI | InChI=1S/C33H56O3/c1-21(11-14-28-30(5,6)36-22(2)35-28)23-15-19-33(9)25-12-13-26-29(3,4)27(34-10)17-18-31(26,7)24(25)16-20-32(23,33)8/h16,21-23,25-28H,11-15,17-20H2,1-10H3/t21-,22-,23-,25-,26+,27+,28+,31-,32-,33+/m1/s1 |
| InChI Key | CIUKPPIQCHNAJV-JTLQOTSTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H56O3 |
| Molecular Weight | 500.80 g/mol |
| Exact Mass | 500.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of (2R,5S)-5-[(3R)-3-[(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]butyl]-2,4,4-trimethyl-1,3-dioxolane](https://plantaedb.com/storage/docs/compounds/2023/11/f9c02180-876c-11ee-8384-e1b8e7865c91.jpg "2D Structure of (2R,5S)-5-[(3R)-3-[(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]butyl]-2,4,4-trimethyl-1,3-dioxolane")
| 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 | 98.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.46% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.37% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.31% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.37% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.76% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.26% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.06% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.04% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.97% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.48% | 93.31% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.88% | 94.78% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.38% | 90.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.09% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.64% | 95.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.19% | 95.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.17% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.26% | 89.05% |
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 | 162959269 |
| LOTUS | LTS0141257 |
| wikiData | Q104960392 |