(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5S)-5-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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 | 5fdfe76e-1c37-4017-80ae-469476d0c26c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5S)-5-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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)CO)O)O)O)O |
SMILES (Isomeric) | CC(=C)[C@H](CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
InChI | InChI=1S/C48H82O19/c1-21(2)23(52)10-16-48(8,67-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(59)34(56)27(20-51)64-43)66-41-38(60)35(57)32(54)25(18-49)62-41/h22-43,49-61H,1,9-20H2,2-8H3/t22-,23-,24+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 |
InChI Key | FAJNTKKJVSRNEJ-PVPGCZKXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H82O19 |
Molecular Weight | 963.20 g/mol |
Exact Mass | 962.54503038 g/mol |
Topological Polar Surface Area (TPSA) | 318.00 Ų |
XlogP | 1.40 |
There are no found synonyms. |
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 | 98.48% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.16% | 96.61% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.92% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
CHEMBL237 | P41145 | Kappa opioid receptor | 91.89% | 98.10% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.59% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.67% | 92.94% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.56% | 95.58% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.27% | 100.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.85% | 92.86% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.63% | 97.79% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.97% | 97.14% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.71% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.25% | 86.33% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.96% | 82.69% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.78% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.74% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.38% | 100.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.08% | 100.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.91% | 93.04% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.63% | 89.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.40% | 96.21% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.24% | 95.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.98% | 97.36% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 82.54% | 97.64% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.07% | 97.86% |
CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.84% | 92.50% |
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 vietnamensis |
PubChem | 162917898 |
LOTUS | LTS0267652 |
wikiData | Q104992297 |