(4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-3-one
Internal ID | a40a27fd-f625-4c6b-9132-47d8aece504e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-3-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)OC4C(C(C(OC4OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(C(=O)C9)(C)C)CO)O)C)C)C)CO)O)O)CO)O)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(C(=O)C9)(C)C)CO)O)C)C)C)CO)O)O)CO)O)CO)O)O)O)O)O |
InChI | InChI=1S/C54H88O23/c1-22-33(61)37(65)40(68)45(70-22)76-44-39(67)35(63)26(19-56)73-48(44)75-42-36(64)27(20-57)71-46(41(42)69)77-43-38(66)34(62)25(18-55)72-47(43)74-32-12-13-51(6)28(50(32,4)5)11-14-52(7)29(51)10-9-23-24-15-49(2,3)30(59)17-54(24,21-58)31(60)16-53(23,52)8/h9,22,24-29,31-48,55-58,60-69H,10-21H2,1-8H3/t22-,24-,25+,26+,27+,28-,29+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40+,41+,42-,43+,44+,45-,46-,47-,48-,51-,52+,53+,54+/m0/s1 |
InChI Key | NXCHWALJUPRHLI-ZOCBMCFTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H88O23 |
Molecular Weight | 1105.30 g/mol |
Exact Mass | 1104.57163905 g/mol |
Topological Polar Surface Area (TPSA) | 374.00 Ų |
XlogP | -0.60 |
There are no found synonyms. |
![2D Structure of (4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-3-one 2D Structure of (4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/707adf40-851f-11ee-b294-7ff2c16673b9.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.41% | 94.75% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.26% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.57% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.26% | 94.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.24% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.22% | 96.61% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.99% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.08% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 85.43% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.06% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.93% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.21% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.05% | 89.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.30% | 97.33% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.25% | 96.21% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.56% | 92.94% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.53% | 90.17% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.24% | 93.04% |
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.
Berneuxia thibetica |
PubChem | 102438571 |
LOTUS | LTS0147208 |
wikiData | Q105186932 |