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[3-[5-[4-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] 5,9,10-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e0256810-1a9a-49cb-b927-f7304c2ee52c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [3-[5-[4-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] 5,9,10-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)O)O)C)(C)C)OC7C(C(C(C(O7)C)OC8C(C(C(CO8)O)OC9C(C(C(CO9)OC1C(C(C(CO1)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)O)O)C)(C)C)OC7C(C(C(C(O7)C)OC8C(C(C(CO8)O)OC9C(C(C(CO9)OC1C(C(C(CO1)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C56H90O25/c1-22-33(61)36(64)44(49(75-22)81-50(70)56-16-15-51(3,4)17-25(56)24-9-10-29-52(5)13-12-31(59)55(8,71)30(52)11-14-53(29,6)54(24,7)18-32(56)60)80-48-40(68)37(65)42(23(2)76-48)78-47-41(69)43(27(58)20-73-47)79-46-39(67)35(63)28(21-74-46)77-45-38(66)34(62)26(57)19-72-45/h9,22-23,25-49,57-69,71H,10-21H2,1-8H3
InChI Key JWHUAVGIBKOTMH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H90O25
Molecular Weight 1163.30 g/mol
Exact Mass 1162.57711835 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP -1.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[5-[4-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] 5,9,10-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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 98.70% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.84% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.78% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.90% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.07% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.40% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.67% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.37% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.62% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.90% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.78% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.75% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.45% 94.75%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.08% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.53% 94.00%
CHEMBL5028 O14672 ADAM10 83.37% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.18% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.72% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 80.51% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 80.09% 92.98%

Plants that contains it

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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.
Gypsophila oldhamiana

Cross-Links

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PubChem 75029087
LOTUS LTS0062758
wikiData Q105136162