Prosapogenin-10
Internal ID | 81bb3d10-3d59-435d-8efe-3812c64a418e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E,6R)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC(C)(CCC=C(CO)C(=O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)OC9C(C(C(CO9)O)O)O)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)O)O)O |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC/C=C(\CO)/C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)O)O)O |
InChI | InChI=1S/C86H138O43/c1-13-82(9,129-76-64(109)55(100)48(93)32(2)115-76)20-14-15-35(26-87)70(111)122-47-25-86(79(112)128-78-69(59(104)52(97)40(28-89)120-78)127-75-65(110)67(125-74-63(108)56(101)51(96)39(27-88)118-74)66(34(4)117-75)124-73-61(106)53(98)41(29-90)119-73)37(23-80(47,5)6)36-16-17-44-83(10)21-19-46(81(7,8)43(83)18-22-84(44,11)85(36,12)24-45(86)92)123-72-62(107)57(102)54(99)42(121-72)31-114-77-68(58(103)49(94)33(3)116-77)126-71-60(105)50(95)38(91)30-113-71/h13,15-16,32-34,37-69,71-78,87-110H,1,14,17-31H2,2-12H3/b35-15+/t32-,33-,34+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-,52-,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,71+,72+,73+,74+,75+,76+,77-,78+,82+,83+,84-,85-,86-/m1/s1 |
InChI Key | XSYZYNNFQKBTTB-BTXWTGEUSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C86H138O43 |
Molecular Weight | 1860.00 g/mol |
Exact Mass | 1858.8611830 g/mol |
Topological Polar Surface Area (TPSA) | 677.00 Ų |
XlogP | -4.80 |
CHEMBL402762 |
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 | 99.34% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.50% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.84% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.12% | 97.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.50% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.73% | 94.75% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.68% | 86.33% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.18% | 96.61% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.45% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.09% | 89.00% |
CHEMBL233 | P35372 | Mu opioid receptor | 90.00% | 97.93% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.66% | 85.31% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.83% | 83.57% |
CHEMBL5028 | O14672 | ADAM10 | 88.27% | 97.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.77% | 95.92% |
CHEMBL2581 | P07339 | Cathepsin D | 87.33% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.47% | 94.73% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.21% | 96.90% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.83% | 95.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.04% | 95.89% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.23% | 86.92% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.91% | 92.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.88% | 91.07% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.75% | 99.17% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.03% | 92.94% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.86% | 96.43% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.57% | 100.00% |
CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.36% | 95.00% |
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.
Albizia julibrissin |
PubChem | 44448242 |
NPASS | NPC233223 |
ChEMBL | CHEMBL402762 |