1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid
| Internal ID | ad73b5a9-22b9-46fd-9c4d-b0a370ebfa63 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)O)C)CC=C5C3(CCC6(C5C(C(=C)CC6)(C)O)C(=O)O)C)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)O)C)CC=C5C3(CCC6(C5C(C(=C)CC6)(C)O)C(=O)O)C)C)C |
| InChI | InChI=1S/C35H54O8/c1-19-10-15-35(29(39)40)17-16-32(5)20(27(35)34(19,7)41)8-9-23-31(4)13-12-24(30(2,3)22(31)11-14-33(23,32)6)43-28-26(38)25(37)21(36)18-42-28/h8,21-28,36-38,41H,1,9-18H2,2-7H3,(H,39,40) |
| InChI Key | WHTAFFKLEKGYBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O8 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 3.80 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.08% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.75% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.44% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.98% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.90% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.42% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.13% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.91% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.80% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.07% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.81% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.42% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.50% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.33% | 94.45% |
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.
| Sanguisorba officinalis |
| PubChem | 73014889 |
| LOTUS | LTS0214369 |
| wikiData | Q105305792 |