(2R,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-sulfooxy-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Internal ID | 6b817c3e-edf2-411c-816d-dd4ccad596be |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2R,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-sulfooxy-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COS(=O)(=O)O)OS(=O)(=O)O)O)C)C)C2C1)C)C(=O)O)CO |
SMILES (Isomeric) | C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)COS(=O)(=O)O)OS(=O)(=O)O)O)C)C)[C@@H]2C1)C)C(=O)O)CO |
InChI | InChI=1S/C30H48O12S2/c1-25(16-31)10-12-30(24(33)34)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(32)23(42-44(38,39)40)27(3,17-41-43(35,36)37)21(26)8-9-29(22,28)5/h6,19-23,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/t19-,20+,21+,22+,23-,25+,26-,27-,28+,29+,30-/m0/s1 |
InChI Key | MZLNDAQJWBEXTG-JZQNBJMNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H48O12S2 |
Molecular Weight | 664.80 g/mol |
Exact Mass | 664.25871931 g/mol |
Topological Polar Surface Area (TPSA) | 222.00 Ų |
XlogP | 2.90 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.49% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.70% | 97.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.45% | 91.11% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.11% | 91.19% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.01% | 95.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.43% | 94.33% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.15% | 95.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.14% | 96.90% |
CHEMBL2581 | P07339 | Cathepsin D | 82.90% | 98.95% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.78% | 96.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 81.57% | 97.50% |
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.
Melissa officinalis |
PubChem | 24763404 |
LOTUS | LTS0165686 |
wikiData | Q105175798 |