2-[4,5-dihydroxy-2-[[12-hydroxy-17-[5-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 22c1a8fc-0df4-4169-9159-5ee6aa2353b8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[5-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)O |
| InChI | InChI=1S/C53H90O23/c1-22(2)24(56)10-16-53(8,76-47-43(68)39(64)37(62)29(73-47)21-70-45-41(66)34(59)26(58)20-69-45)23-9-14-52(7)33(23)25(57)17-31-50(5)13-12-32(49(3,4)30(50)11-15-51(31,52)6)74-48-44(40(65)36(61)28(19-55)72-48)75-46-42(67)38(63)35(60)27(18-54)71-46/h23-48,54-68H,1,9-21H2,2-8H3 |
| InChI Key | WYDXNORWTMCOBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H90O23 |
| Molecular Weight | 1095.30 g/mol |
| Exact Mass | 1094.58728911 g/mol |
| Topological Polar Surface Area (TPSA) | 377.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[5-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/28afbdb0-8751-11ee-a946-b78489c9605f.jpg "2D Structure of 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[5-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.61% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.46% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.10% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.05% | 92.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.81% | 92.86% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.52% | 82.69% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.56% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.56% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.51% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.34% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.25% | 95.58% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.18% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.76% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.31% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.93% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.55% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.47% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.08% | 100.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 86.38% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.32% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.26% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.04% | 93.18% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.66% | 96.43% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.59% | 97.86% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 83.42% | 87.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.36% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.97% | 95.83% |
| CHEMBL5028 | O14672 | ADAM10 | 82.59% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.17% | 96.90% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.79% | 97.36% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.39% | 97.64% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.64% | 92.88% |
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 |
| PubChem | 162944291 |
| LOTUS | LTS0221395 |
| wikiData | Q105322109 |