(2S,3R,4S,5S)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy]oxane-3,4,5-triol
Internal ID | ccb69bf7-3482-4d12-befe-0b3b5216a09a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
IUPAC Name | (2S,3R,4S,5S)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy]oxane-3,4,5-triol |
SMILES (Canonical) | CC1(C(CCC2(C1C(CC3(C2CCC4C3(CC(C5C4(CCC5C(C)(C)O)C)OC6C(C(C(CO6)O)O)O)C)C)O)C)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)O)C |
SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C(C)(C)O |
InChI | InChI=1S/C45H76O16/c1-40(2)28(60-39-34(54)35(24(49)19-58-39)61-38-33(53)31(51)23(48)18-57-38)12-14-43(6)27-10-9-26-42(5)13-11-20(41(3,4)55)29(42)25(59-37-32(52)30(50)22(47)17-56-37)16-45(26,8)44(27,7)15-21(46)36(40)43/h20-39,46-55H,9-19H2,1-8H3/t20-,21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38-,39-,42+,43+,44+,45+/m0/s1 |
InChI Key | XLPWHCKLGKFHCL-GSHBARKISA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H76O16 |
Molecular Weight | 873.10 g/mol |
Exact Mass | 872.51333633 g/mol |
Topological Polar Surface Area (TPSA) | 258.00 Ų |
XlogP | 1.10 |
There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy]oxane-3,4,5-triol 2D Structure of (2S,3R,4S,5S)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/45918140-82a9-11ee-b026-dde3fa59586e.jpg)
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 | 97.49% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.72% | 92.88% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.19% | 92.94% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.95% | 94.75% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.51% | 95.89% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.96% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.71% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.43% | 94.45% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.53% | 96.77% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.32% | 97.28% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.19% | 97.14% |
CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.00% | 94.00% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.98% | 85.31% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.67% | 95.92% |
CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.29% | 87.16% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.30% | 100.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.15% | 85.14% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.67% | 82.69% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.54% | 86.33% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.27% | 94.78% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.22% | 100.00% |
CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 80.05% | 91.83% |
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.
Polycarpon succulentum |
Polypodium vulgare |
PubChem | 102438588 |
LOTUS | LTS0187454 |
wikiData | Q105278871 |