17-[6-hydroperoxy-2-hydroxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
| Internal ID | ddc7b851-f0c4-4b84-a221-9246ba729a0d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-[6-hydroperoxy-2-hydroxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CC=CC(C)(C)OO)(COC7C(C(C(C(O7)CO)O)O)O)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CC=CC(C)(C)OO)(COC7C(C(C(C(O7)CO)O)O)O)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O |
| InChI | InChI=1S/C52H86O23/c1-24-33(57)36(60)40(64)45(70-24)74-42-41(73-43-38(62)34(58)27(55)20-67-43)28(56)21-68-46(42)72-32-13-18-51(22-54)30(48(32,4)5)12-17-50(7)31(51)10-9-25-26(11-16-49(25,50)6)52(65,15-8-14-47(2,3)75-66)23-69-44-39(63)37(61)35(59)29(19-53)71-44/h8,14,22,24-46,53,55-66H,9-13,15-21,23H2,1-7H3 |
| InChI Key | NERCPYVYIFBIHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H86O23 |
| Molecular Weight | 1079.20 g/mol |
| Exact Mass | 1078.55598899 g/mol |
| Topological Polar Surface Area (TPSA) | 363.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of 17-[6-hydroperoxy-2-hydroxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/5e081910-85dc-11ee-8085-915f7af9fbbf.jpg "2D Structure of 17-[6-hydroperoxy-2-hydroxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde")
| 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 | 97.27% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.92% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 94.11% | 91.24% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.94% | 97.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.33% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.33% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.42% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.96% | 97.36% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.33% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.65% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.62% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.64% | 97.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.98% | 97.53% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.54% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.01% | 92.78% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.15% | 95.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.84% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.66% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.56% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.55% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.44% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.85% | 97.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.61% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.59% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 82.41% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.26% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.15% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.72% | 97.14% |
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.
| Gynostemma pentaphyllum |
| Hypericum perforatum |
| Hypericum tetrapterum |
| PubChem | 72982621 |
| LOTUS | LTS0150423 |
| wikiData | Q105121483 |