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[(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate

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 cf3f73d8-5100-48a6-9209-b576308c81c6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)OC(=O)C)OC)C)C)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)OC(=O)C)OC)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)OC)O
InChI InChI=1S/C56H92O25/c1-22(73-53-50(48(70-10)39(61)23(2)74-53)81-52-45(67)43(65)41(63)35(79-52)21-71-51-44(66)42(64)40(62)34(20-57)78-51)37-32(59)18-31-29-12-11-27-17-28(13-15-55(27,6)30(29)14-16-56(31,37)7)77-36-19-33(68-8)46(25(4)72-36)80-54-49(76-26(5)58)47(69-9)38(60)24(3)75-54/h11,22-25,28-54,57,59-67H,12-21H2,1-10H3/t22-,23-,24-,25-,28+,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,51-,52+,53-,54+,55+,56+/m1/s1
InChI Key JNINMHDUXJEVTJ-GALOBSEVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H92O25
Molecular Weight 1165.30 g/mol
Exact Mass 1164.59276842 g/mol
Topological Polar Surface Area (TPSA) 349.00 Ų
XlogP -0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2R,3R,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(1R)-1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate

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 99.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.41% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 96.46% 95.89%
CHEMBL2581 P07339 Cathepsin D 96.38% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.95% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.77% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.45% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.36% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.16% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.22% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.18% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.81% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.30% 96.00%
CHEMBL5028 O14672 ADAM10 85.58% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 85.35% 92.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.68% 94.08%
CHEMBL1937 Q92769 Histone deacetylase 2 84.41% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.33% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 83.85% 91.19%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.40% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.98% 93.04%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.90% 94.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.59% 93.56%
CHEMBL1914 P06276 Butyrylcholinesterase 82.41% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.23% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.25% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.75% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.57% 95.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.17% 100.00%

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 14018730
LOTUS LTS0088283
wikiData Q105131926