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[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3,4-dimethoxybenzoate

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 add8c8b6-6dd1-4e6e-b7b0-d1737437bdf4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3,4-dimethoxybenzoate
SMILES (Canonical) CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)OC(=O)C8=CC(=C(C=C8)OC)OC)OC(=O)C)O
SMILES (Isomeric) C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OC(=O)C8=CC(=C(C=C8)OC)OC)OC(=O)C)O
InChI InChI=1S/C54H80O21/c1-25(2)9-13-34(58)26(3)54(65)40(21-33-31-12-11-29-20-30(57)15-17-52(29,5)32(31)16-18-53(33,54)6)73-51-47(70-27(4)56)45(35(59)23-68-51)75-50-46(74-48(64)28-10-14-36(66-7)37(19-28)67-8)42(61)39(24-69-50)72-49-44(63)43(62)41(60)38(22-55)71-49/h10-11,14,19,25-26,30-33,35,38-47,49-51,55,57,59-63,65H,9,12-13,15-18,20-24H2,1-8H3/t26-,30+,31-,32+,33+,35+,38-,39-,40+,41-,42+,43+,44-,45+,46-,47-,49+,50+,51+,52+,53+,54-/m1/s1
InChI Key HNJIRKJOLJDINX-HHBUYJSASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H80O21
Molecular Weight 1065.20 g/mol
Exact Mass 1064.51920956 g/mol
Topological Polar Surface Area (TPSA) 305.00 Ų
XlogP 2.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3,4-dimethoxybenzoate

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 99.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.44% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.37% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.01% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.93% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.11% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.79% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.63% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.30% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.84% 95.89%
CHEMBL4208 P20618 Proteasome component C5 90.98% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.88% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.30% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.61% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.71% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.59% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.90% 92.94%
CHEMBL220 P22303 Acetylcholinesterase 86.69% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.54% 91.24%
CHEMBL4581 P52732 Kinesin-like protein 1 85.86% 93.18%
CHEMBL5255 O00206 Toll-like receptor 4 85.29% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.60% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.90% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.79% 94.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 83.47% 99.17%
CHEMBL5028 O14672 ADAM10 83.44% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.10% 96.90%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.96% 95.83%
CHEMBL1871 P10275 Androgen Receptor 81.74% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.45% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.44% 89.50%

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.
Ornithogalum saundersiae

Cross-Links

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PubChem 10677624
LOTUS LTS0112826
wikiData Q105030898