2-[2-[[17-[5-Hydroperoxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-6-en-2-yl]-12-hydroxy-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | fddb9abe-a8cd-4f7a-979d-292aa6fc373d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[2-[[17-[5-hydroperoxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-6-en-2-yl]-12-hydroxy-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=C)C(CCC(C)(C1(CCC2(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)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)OO |
| SMILES (Isomeric) | CC(=C)C(CCC(C)(C1(CCC2(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)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)OO |
| InChI | InChI=1S/C54H92O24/c1-23(2)26(78-69)10-15-54(9,77-47-42(68)38(64)36(62)29(74-47)22-71-45-40(66)33(59)25(58)21-70-45)53(8)17-16-52(7)44(53)24(57)18-31-50(5)13-12-32(49(3,4)30(50)11-14-51(31,52)6)75-48-43(39(65)35(61)28(20-56)73-48)76-46-41(67)37(63)34(60)27(19-55)72-46/h24-48,55-69H,1,10-22H2,2-9H3 |
| InChI Key | QKWHKGKNAQTSDU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H92O24 |
| Molecular Weight | 1125.30 g/mol |
| Exact Mass | 1124.59785380 g/mol |
| Topological Polar Surface Area (TPSA) | 387.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of 2-[2-[[17-[5-Hydroperoxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-6-en-2-yl]-12-hydroxy-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/810412f0-87bc-11ee-89b4-89a41f88cbcb.jpg "2D Structure of 2-[2-[[17-[5-Hydroperoxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-6-en-2-yl]-12-hydroxy-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-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 | 99.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.03% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.57% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.27% | 96.61% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.19% | 95.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 91.78% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.27% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.55% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.47% | 97.14% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.38% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.31% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.83% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.47% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.36% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.98% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.64% | 95.58% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.51% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.07% | 94.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.98% | 92.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.62% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.20% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.65% | 93.04% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.56% | 95.83% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.45% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.06% | 93.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.38% | 100.00% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 84.04% | 92.86% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.83% | 91.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.66% | 92.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.45% | 92.78% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.42% | 95.36% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.77% | 89.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.40% | 90.08% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.38% | 97.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.09% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.09% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.03% | 92.62% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 82.00% | 87.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.97% | 98.05% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.76% | 97.36% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.54% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.52% | 96.90% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.31% | 95.38% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.28% | 92.50% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.03% | 96.67% |
| CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.40% | 92.97% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.30% | 98.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.21% | 82.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.02% | 91.49% |
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.
| Panax notoginseng |
| PubChem | 162938237 |
| LOTUS | LTS0160522 |
| wikiData | Q105223371 |