(2R)-2-[(2R)-4-[(2R)-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,10R,11R,14S,15R,16S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 2f1fc57c-55a1-4e5f-8946-aed329c99be8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2R)-2-[(2R)-4-[(2R)-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,10R,11R,14S,15R,16S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C([C@H](O1)OC2[C@H](OCC(C2O[C@@H]3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O[C@@H]5C(C(C(CO5)O)O)O)O)OC6CC[C@@]7([C@H]8CC[C@H]9[C@@H]1[C@@](CC(O[C@@]11C[C@]9([C@@]8(CC[C@H]7C6(C)C)C)CO1)C=C(C)C)(C)O)C)O)O)O |
InChI | InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24?,25?,26-,27?,28?,29?,30?,31-,32+,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47+,48?,49+,50+,51+,52+,54-,55+,56-,57-,58-/m0/s1 |
InChI Key | KVKRFLVYJLIZFD-HEXGHNAPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C58H94O26 |
Molecular Weight | 1207.30 g/mol |
Exact Mass | 1206.60333310 g/mol |
Topological Polar Surface Area (TPSA) | 394.00 Ų |
XlogP | -1.60 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 97.67% | 95.92% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.05% | 95.93% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.27% | 96.61% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.89% | 94.75% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.39% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 91.80% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.74% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.72% | 90.17% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.46% | 95.50% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.66% | 89.05% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.39% | 91.24% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.87% | 89.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.68% | 97.36% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.64% | 92.94% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.34% | 100.00% |
CHEMBL3589 | P55263 | Adenosine kinase | 87.37% | 98.05% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.36% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.82% | 86.33% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.88% | 98.75% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.50% | 97.86% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.80% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.41% | 95.89% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.65% | 97.47% |
CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 83.47% | 97.25% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.92% | 92.62% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.86% | 92.97% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.75% | 100.00% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.71% | 95.36% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.59% | 97.14% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.38% | 95.38% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.15% | 94.00% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.05% | 97.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.84% | 95.56% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.67% | 97.28% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.09% | 82.69% |
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.
Ziziphus jujuba |
Ziziphus jujuba var. spinosa |
Ziziphus lotus |
PubChem | 138114261 |
LOTUS | LTS0180809 |
wikiData | Q104399567 |