(4aR,6bR,9S,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
| Internal ID | df9ca989-3edd-45a4-b63a-40f0b28359ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aR,6bR,9S,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol |
| SMILES (Canonical) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C)C)C)(C)CO)O)C)C |
| SMILES (Isomeric) | C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(C(C2O)O)(C)C)C |
| InChI | InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20?,21?,22-,23?,24?,26+,27-,28+,29?,30+/m0/s1 |
| InChI Key | CDDWAYFUFNQLRZ-PBUUETBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.80 |
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.77% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.06% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.61% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.72% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.91% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.09% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.40% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.19% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.45% | 95.56% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 80.54% | 90.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.20% | 95.50% |
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.
| Delphinium barbeyi |
| Glycine max |
| Medicago sativa |
| Pueraria montana var. lobata |
| PubChem | 5321406 |
| LOTUS | LTS0158525 |
| wikiData | Q105102282 |