[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Details

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Internal ID c10a4ce5-aab5-4c75-90b5-f4f6926f2e74
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES (Canonical) CC1(CCC(C2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC1(CCC(C2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C32H52O15/c1-29(28(42)47-27-25(41)23(39)21(37)16(11-34)45-27)7-6-19(46-26-24(40)22(38)20(36)15(10-33)44-26)30(2)17(29)5-8-31-9-14(3-4-18(30)31)32(43,12-31)13-35/h14-27,33-41,43H,3-13H2,1-2H3
InChI Key WFMUUUXXUIVMAH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O15
Molecular Weight 676.70 g/mol
Exact Mass 676.33062095 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -1.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.00% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.24% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.08% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.42% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.10% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.64% 96.21%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.96% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 87.19% 92.98%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.90% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.51% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.51% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.47% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.19% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.00% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.92% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.20% 92.88%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.90% 97.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.42% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.34% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 83.73% 92.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.68% 92.78%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.61% 94.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.53% 92.32%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.26% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.62% 91.19%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.81% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.62% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.53% 95.83%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.50% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.18% 86.92%

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.
Diplospora dubia

Cross-Links

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PubChem 75597451
LOTUS LTS0123573
wikiData Q105304072