6-(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-1,2,3-triol
| Internal ID | f5f62b37-5c93-4a26-b5f0-c5b2a7068386 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(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-1,2,3-triol |
| SMILES (Canonical) | CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC)C)C)C |
| SMILES (Isomeric) | CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC)C)C)C |
| InChI | InChI=1S/C31H54O4/c1-20(9-12-25(33)31(7,34)19-32)21-13-17-30(6)23-10-11-24-27(2,3)26(35-8)15-16-28(24,4)22(23)14-18-29(21,30)5/h14,20-21,23-26,32-34H,9-13,15-19H2,1-8H3 |
| InChI Key | DJCRLFMPSZVYJQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H54O4 |
| Molecular Weight | 490.80 g/mol |
| Exact Mass | 490.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of 6-(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-1,2,3-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4906f1f0-8580-11ee-abc8-794ba9201f62.jpg "2D Structure of 6-(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-1,2,3-triol")
| 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 | 99.06% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.89% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.03% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.98% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.42% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.05% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.82% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.45% | 94.78% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.02% | 92.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.31% | 91.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.21% | 93.99% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.94% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.85% | 92.94% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.31% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.00% | 99.43% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.26% | 93.31% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.28% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.19% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.97% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.96% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.14% | 100.00% |
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.
| Pinus yunnanensis |
| PubChem | 163009860 |
| LOTUS | LTS0140619 |
| wikiData | Q104981963 |