10-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 061c113b-d167-4bdc-8419-71200f856792 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)O)O)C)C)C)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)O)O)C)C)C)O)O)O)O)O |
| InChI | InChI=1S/C41H66O12/c1-20-28(44)30(46)31(47)33(51-20)53-32-29(45)23(42)19-50-34(32)52-27-12-13-38(6)24(37(27,4)5)11-14-39(7)25(38)10-9-21-22-17-36(2,3)15-16-41(22,35(48)49)26(43)18-40(21,39)8/h9,20,22-34,42-47H,10-19H2,1-8H3,(H,48,49) |
| InChI Key | WQVNDHHTUJYLTJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H66O12 |
| Molecular Weight | 751.00 g/mol |
| Exact Mass | 750.45542754 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 10-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/db5d84e0-8612-11ee-be0a-cd7c111d066f.jpg "2D Structure of 10-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid")
| 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 | 94.99% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.97% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.37% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.48% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.40% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 85.58% | 97.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.38% | 85.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.91% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.34% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.92% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.96% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.75% | 95.89% |
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.
| Hedera canariensis |
| Hedera caucasigena |
| Hedera helix |
| PubChem | 73814717 |
| LOTUS | LTS0078224 |
| wikiData | Q105311014 |