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 | 2ebcfde2-a1e4-4fa2-99d0-0200d5b4fd96 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 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(CCC(C5(C)COS(=O)(=O)O)OS(=O)(=O)O)C)C)C2C1)C)C(=O)O)CO |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COS(=O)(=O)O)OS(=O)(=O)O)C)C)C2C1)C)C(=O)O)CO |
| InChI | InChI=1S/C30H48O11S2/c1-25(17-31)12-14-30(24(32)33)15-13-28(4)19(20(30)16-25)6-7-22-26(2)10-9-23(41-43(37,38)39)27(3,18-40-42(34,35)36)21(26)8-11-29(22,28)5/h6,20-23,31H,7-18H2,1-5H3,(H,32,33)(H,34,35,36)(H,37,38,39) |
| InChI Key | XQMVPBYOHLDJAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O11S2 |
| Molecular Weight | 648.80 g/mol |
| Exact Mass | 648.26380469 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 3.90 |
| 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 | 92.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.17% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.15% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.91% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.28% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.95% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.54% | 96.90% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.72% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 80.64% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.12% | 100.00% |
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 | 163037587 |
| LOTUS | LTS0204409 |
| wikiData | Q105339891 |