[6-Methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate

Details

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Internal ID 5f97e85a-73a6-4ce1-895e-20de75496708
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate
SMILES (Canonical) CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)C)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)C)O)O)O)OC(=O)C(C)CC)O
SMILES (Isomeric) CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)C)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)OC6C(C(C(C(O6)C)O)O)O)OC(=O)C(C)CC)O
InChI InChI=1S/C51H88O23/c1-9-11-17-20-29-21-18-15-13-12-14-16-19-22-30(52)69-43-39(61)40(27(7)66-50(43)73-42-36(58)33(55)26(6)65-49(42)68-29)71-51-45(70-46(62)23(3)10-2)44(74-48-38(60)35(57)32(54)25(5)64-48)41(28(8)67-51)72-47-37(59)34(56)31(53)24(4)63-47/h23-29,31-45,47-51,53-61H,9-22H2,1-8H3
InChI Key JFUPYRTZBHJNLX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H88O23
Molecular Weight 1069.20 g/mol
Exact Mass 1068.57163905 g/mol
Topological Polar Surface Area (TPSA) 327.00 Ų
XlogP 2.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-Methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] 2-methylbutanoate

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
CHEMBL2581 P07339 Cathepsin D 99.15% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.34% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.32% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.24% 91.11%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 91.85% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.46% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 90.96% 92.50%
CHEMBL4072 P07858 Cathepsin B 90.68% 93.67%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.96% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.66% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.36% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.18% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.99% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.26% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.01% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.31% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.95% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 84.65% 91.19%
CHEMBL1968 P07099 Epoxide hydrolase 1 84.56% 98.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.99% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.80% 97.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.95% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.50% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.22% 96.38%
CHEMBL3401 O75469 Pregnane X receptor 81.56% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.36% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.00% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.45% 96.77%

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.
Ipomoea murucoides

Cross-Links

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PubChem 72987969
LOTUS LTS0020113
wikiData Q105127036