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(3S,6R,8S,9R,10R,13R,14R,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

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 17061bb3-59be-4578-8bae-1818696d3cb5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,6R,8S,9R,10R,13R,14R,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H68O14/c1-19(2)21(11-14-51-36-33(48)29(44)25(42)17-52-36)8-7-20(3)28-31(46)32(47)35-39(28,5)13-10-27-38(4)12-9-22(15-23(38)24(41)16-40(27,35)49)54-37-34(50-6)30(45)26(43)18-53-37/h15,19-22,24-37,41-49H,7-14,16-18H2,1-6H3/t20-,21-,22+,24-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-,40+/m1/s1
InChI Key JUUHOFRRUNQLGZ-OTHGFZSGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H68O14
Molecular Weight 773.00 g/mol
Exact Mass 772.46090684 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R,8S,9R,10R,13R,14R,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

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
CHEMBL221 P23219 Cyclooxygenase-1 98.07% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.69% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.48% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.75% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.63% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 90.40% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.84% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.57% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.05% 91.07%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.81% 93.99%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.01% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.62% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.72% 86.33%
CHEMBL240 Q12809 HERG 83.68% 89.76%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.37% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.34% 94.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.28% 95.89%
CHEMBL5028 O14672 ADAM10 81.88% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.87% 97.28%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.37% 95.00%

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.
There are no matching plants.

Cross-Links

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PubChem 162975843
LOTUS LTS0108333
wikiData Q105135412