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(2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(3S,4'R,5'R,5aR,6'R,7S,9R,9aR)-5'-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one

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 149dd0a0-3774-4086-a3ba-32cd26dbf0c0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(3S,4'R,5'R,5aR,6'R,7S,9R,9aR)-5'-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C69H110O25/c1-33-24-47(74-11)59(72)65(80-33)87-42-18-21-66(9)41(25-42)16-17-43-44(66)19-22-67(10)45(43)20-23-69(67,73)40(8)86-54-30-51-64(38(6)85-54)93-94-68(32-79-51)31-52(78-15)63(39(7)92-68)91-57-29-50(77-14)61(36(4)84-57)89-53-26-46(70)60(35(3)82-53)88-56-28-49(76-13)62(37(5)83-56)90-55-27-48(75-12)58(71)34(2)81-55/h16,24,33-40,42-46,48-58,60-65,70-71,73H,17-23,25-32H2,1-15H3/t33-,34-,35-,36-,37-,38-,39-,40+,42+,43-,44+,45+,46-,48+,49+,50+,51-,52-,53+,54+,55+,56+,57+,58-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+/m1/s1
InChI Key WZZVOUFVRPNERS-YHTPAZKXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C69H110O25
Molecular Weight 1339.60 g/mol
Exact Mass 1338.73361899 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP 5.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(3S,4'R,5'R,5aR,6'R,7S,9R,9aR)-5'-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one

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 99.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.22% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.77% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.75% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.38% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 97.37% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 97.14% 95.93%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.01% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.61% 100.00%
CHEMBL2581 P07339 Cathepsin D 94.58% 98.95%
CHEMBL204 P00734 Thrombin 94.38% 96.01%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.40% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.14% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.12% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.11% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.99% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.93% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.87% 97.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.85% 96.77%
CHEMBL4072 P07858 Cathepsin B 91.76% 93.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.61% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.21% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.38% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.81% 92.94%
CHEMBL1871 P10275 Androgen Receptor 89.64% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.02% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.31% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.00% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.47% 90.71%
CHEMBL4302 P08183 P-glycoprotein 1 85.44% 92.98%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.00% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.79% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.96% 91.03%
CHEMBL340 P08684 Cytochrome P450 3A4 82.69% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.62% 96.90%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.24% 90.24%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.54% 98.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.02% 93.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.13% 94.08%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.10% 95.71%

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.
Periploca sepium

Cross-Links

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PubChem 162822873
LOTUS LTS0184028
wikiData Q105323734