[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

Details

Top
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

Physical and Chemical Properties

Top
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

Synonyms

Top
There are no found synonyms.

2D Structure

Top
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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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%

Plants that contains it

Top
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.
Dioscorea spongiosa
Maesa lanceolata
Smilax china
Solanum incanum

Cross-Links

Top
PubChem 163091023
LOTUS LTS0051864
wikiData Q105112592