[4-Acetyloxy-10-[3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate
Internal ID | c1fa2d57-e88f-4ecf-b81b-eafe4eceb3d8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [4-acetyloxy-10-[3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)C)O)O)O)O)OC8CC(C(C(O8)CO)O)O)C)CO)OC(=O)C |
SMILES (Isomeric) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)C)O)O)O)O)OC8CC(C(C(O8)CO)O)O)C)CO)OC(=O)C |
InChI | InChI=1S/C54H86O19/c1-12-25(2)46(65)73-44-45(68-27(4)57)54(24-56)29(20-49(44,5)6)28-13-14-34-51(9)17-16-36(50(7,8)33(51)15-18-52(34,10)53(28,11)21-35(54)59)71-48-43(72-37-19-30(58)39(61)31(22-55)69-37)40(62)32(23-66-48)70-47-42(64)41(63)38(60)26(3)67-47/h12-13,26,29-45,47-48,55-56,58-64H,14-24H2,1-11H3 |
InChI Key | FGDSRWDLQGXPJH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H86O19 |
Molecular Weight | 1039.20 g/mol |
Exact Mass | 1038.57633051 g/mol |
Topological Polar Surface Area (TPSA) | 290.00 Ų |
XlogP | 3.70 |
There are no found synonyms. |
![2D Structure of [4-Acetyloxy-10-[3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate 2D Structure of [4-Acetyloxy-10-[3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6b323e20-8830-11ee-916c-215000249acc.jpg)
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 | 99.08% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.55% | 90.17% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.34% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.50% | 91.24% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.32% | 94.45% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.66% | 91.07% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.15% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 88.01% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.85% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.74% | 100.00% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.63% | 89.67% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.19% | 95.56% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.71% | 94.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.08% | 95.89% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.00% | 91.65% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.87% | 97.21% |
CHEMBL5028 | O14672 | ADAM10 | 85.34% | 97.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.65% | 99.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.56% | 91.19% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.68% | 95.50% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.86% | 96.21% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.77% | 93.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.22% | 99.23% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.76% | 92.62% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.66% | 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.
Dioscorea spongiosa |
Maesa lanceolata |
Smilax china |
Solanum incanum |
PubChem | 163091023 |
LOTUS | LTS0051864 |
wikiData | Q105112592 |