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

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 b1f4a659-ebe0-4c63-9cb7-e03cc900eb4e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[(3S,8S,9S,10R,13R,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H64O16/c1-16(42)26-24(50-6)14-23-21-8-7-19-13-20(9-11-39(19,4)22(21)10-12-40(23,26)5)53-38-35(56-37-32(48)30(46)28(44)18(3)52-37)33(49)34(25(15-41)54-38)55-36-31(47)29(45)27(43)17(2)51-36/h7,17-18,20-38,41,43-49H,8-15H2,1-6H3/t17-,18-,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34+,35+,36-,37-,38+,39-,40+/m0/s1
InChI Key OVNISBFHKJPJTA-XUILZNGKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O16
Molecular Weight 800.90 g/mol
Exact Mass 800.41943595 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP -0.90

Synonyms

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There are no found synonyms.

2D Structure

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

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 99.17% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.97% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 92.38% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.60% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.65% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.39% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.61% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.12% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.14% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.63% 94.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.10% 89.05%
CHEMBL5255 O00206 Toll-like receptor 4 85.87% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.43% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.99% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.74% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.52% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.40% 97.36%
CHEMBL5028 O14672 ADAM10 81.67% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.77% 97.33%

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.
Dioscorea spongiosa

Cross-Links

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PubChem 162933165
LOTUS LTS0124968
wikiData Q105200873