10-(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-Docosahydroxynonacosoxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 76bd0da0-a433-4e40-8a7a-2974e9bb626b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-(2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-docosahydroxynonacosoxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC(CC(CC(CC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(COC1CCC2(C(C1(C)CO)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC(CC(CC(CC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(COC1CCC2(C(C1(C)CO)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C59H106O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32,53(83)84)17-15-57(31,58)6/h8,26-30,32-52,60-82H,9-25H2,1-7H3,(H,83,84) |
| InChI Key | PGHRFWJRZHZTQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H106O26 |
| Molecular Weight | 1231.50 g/mol |
| Exact Mass | 1230.69723348 g/mol |
| Topological Polar Surface Area (TPSA) | 512.00 Ų |
| XlogP | -4.60 |
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.91% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.80% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.06% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.07% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.87% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.00% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.78% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.40% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.33% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.30% | 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.
| Clematis tibetana |
| Hedera colchica |
| Hedera helix |
| Hedera hibernica |
| Pulsatilla chinensis |
| PubChem | 3037109 |
| LOTUS | LTS0070729 |
| wikiData | Q104391965 |