(1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
Internal ID | 3b3e4f7c-9c56-4bf4-a521-f87817653334 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
SMILES (Canonical) | CC1(CC2C3=CCC4C(C3(CC(C25CC1OC5=O)O)C)(CCC6C4(CC(C(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)O)O)O)O)C)C)C |
SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@@H]([C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)C |
InChI | InChI=1S/C46H72O19/c1-41(2)11-20-19-7-8-26-42(3)12-21(48)36(43(4,18-47)25(42)9-10-44(26,5)45(19,6)13-27(51)46(20)14-28(41)63-40(46)58)65-38-34(57)32(55)31(54)24(62-38)17-61-39-35(30(53)23(50)16-60-39)64-37-33(56)29(52)22(49)15-59-37/h7,20-39,47-57H,8-18H2,1-6H3/t20-,21-,22+,23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,42-,43-,44+,45+,46+/m0/s1 |
InChI Key | HUHHCLUNWYNJMF-XYIDCYHBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H72O19 |
Molecular Weight | 929.10 g/mol |
Exact Mass | 928.46678006 g/mol |
Topological Polar Surface Area (TPSA) | 304.00 Ų |
XlogP | -1.60 |
There are no found synonyms. |
![2D Structure of (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one 2D Structure of (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one](https://plantaedb.com/storage/docs/compounds/2023/11/7e4bc430-839c-11ee-8bce-a578eb4f8eaf.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 | 98.12% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.56% | 97.25% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.65% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.37% | 94.75% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.66% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.71% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.05% | 96.77% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.24% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.45% | 100.00% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.24% | 95.71% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.23% | 96.61% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.55% | 96.43% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.57% | 92.62% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.82% | 97.14% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.11% | 92.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.05% | 95.93% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.01% | 96.90% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 82.00% | 97.78% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.79% | 91.07% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.49% | 86.92% |
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.
Dryopteris crassirhizoma |
Dryopteris wallichiana subsp. wallichiana |
Gymnocladus chinensis |
PubChem | 162918300 |
LOTUS | LTS0269605 |
wikiData | Q27134389 |