2-[4,5-Dihydroxy-2-[[12-hydroxy-17-[6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 77082d32-54b8-4b00-80c3-ea346c6642f3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6(C)C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C)O)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6(C)C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C)O)C)C |
| InChI | InChI=1S/C54H92O23/c1-48(2,69)13-10-14-54(9,77-46-41(68)37(64)35(62)28(74-46)23-71-44-39(66)32(59)25(58)22-70-44)53(8)18-17-52(7)43(53)24(57)19-30-50(5)15-12-31(49(3,4)29(50)11-16-51(30,52)6)75-47-42(38(65)34(61)27(21-56)73-47)76-45-40(67)36(63)33(60)26(20-55)72-45/h10,13,24-47,55-69H,11-12,14-23H2,1-9H3 |
| InChI Key | OFOFERXZURWCFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H92O23 |
| Molecular Weight | 1109.30 g/mol |
| Exact Mass | 1108.60293918 g/mol |
| Topological Polar Surface Area (TPSA) | 377.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of 2-[4,5-Dihydroxy-2-[[12-hydroxy-17-[6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f94a3e50-85e5-11ee-bcb4-bb6b7e2362b6.jpg "2D Structure of 2-[4,5-Dihydroxy-2-[[12-hydroxy-17-[6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-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 | 99.10% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.80% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.66% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.85% | 97.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 92.30% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.96% | 95.58% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.58% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.28% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.73% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.75% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.78% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.62% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.51% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.43% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.19% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.12% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.35% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.01% | 82.69% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.89% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.43% | 97.79% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.17% | 95.38% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.15% | 97.93% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.65% | 97.28% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.94% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.90% | 92.94% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.49% | 97.78% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.31% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.31% | 92.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.24% | 95.83% |
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 | 162974959 |
| LOTUS | LTS0092899 |
| wikiData | Q105191314 |