2-(hydroxymethyl)-6-[[4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
| Internal ID | cabcb7f2-4ddb-4ed7-9fbb-0adbafc07f92 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-(hydroxymethyl)-6-[[4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C |
| InChI | InChI=1S/C37H62O6/c1-21(2)22(3)10-11-23(4)24-14-18-37(9)26-12-13-28-34(5,6)29(16-17-35(28,7)25(26)15-19-36(24,37)8)43-33-32(41)31(40)30(39)27(20-38)42-33/h21,23-24,27-33,38-41H,3,10-20H2,1-2,4-9H3 |
| InChI Key | PHOVCZWDVRTEJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H62O6 |
| Molecular Weight | 602.90 g/mol |
| Exact Mass | 602.45463969 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of 2-(hydroxymethyl)-6-[[4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c6bb4820-85bd-11ee-90ab-1b49a5d97c59.jpg "2D Structure of 2-(hydroxymethyl)-6-[[4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.75% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.47% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.90% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.78% | 92.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.01% | 96.21% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.23% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.53% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.35% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.96% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.15% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.85% | 97.14% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.73% | 98.10% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.44% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.83% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.71% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.69% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.45% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.42% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.35% | 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.
| Silybum marianum |
| PubChem | 73049179 |
| LOTUS | LTS0163261 |
| wikiData | Q105209125 |