(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8-oxo-1,2,3,4a,5,6,7,8a,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | 99d2ec0b-dea9-4e10-9b99-ae596135b16c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8-oxo-1,2,3,4a,5,6,7,8a,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1(CCC2C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C |
SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@H]5[C@H]4CC(CC5)(C)C)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O |
InChI | InChI=1S/C46H70O18/c1-42(2)12-9-20-21(15-42)22-7-8-27-43(3)13-11-28(44(4,19-48)26(43)10-14-45(27,5)46(22,6)16-23(20)49)61-41-37(64-40-33(55)31(53)30(52)25(17-47)60-40)35(34(56)36(63-41)38(57)58)62-39-32(54)29(51)24(50)18-59-39/h7,19-21,24-37,39-41,47,50-56H,8-18H2,1-6H3,(H,57,58)/t20-,21-,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35+,36+,37-,39+,40+,41-,43+,44+,45-,46-/m1/s1 |
InChI Key | MMDHCORUJWHVTJ-QFFBILDXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H70O18 |
Molecular Weight | 911.00 g/mol |
Exact Mass | 910.45621538 g/mol |
Topological Polar Surface Area (TPSA) | 289.00 Ų |
XlogP | 1.10 |
There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8-oxo-1,2,3,4a,5,6,7,8a,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid 2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8-oxo-1,2,3,4a,5,6,7,8a,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bbedd0f0-8519-11ee-9f1c-c3c12817d5d8.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 | 98.18% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.20% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.89% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.04% | 96.77% |
CHEMBL2581 | P07339 | Cathepsin D | 90.55% | 98.95% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.17% | 86.92% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.50% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.97% | 89.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.39% | 93.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.92% | 92.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.07% | 100.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.22% | 90.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.14% | 86.33% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.80% | 94.75% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.40% | 97.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.14% | 97.25% |
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.
Gypsophila oldhamiana |
PubChem | 102385028 |
LOTUS | LTS0172616 |
wikiData | Q105167600 |