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(2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 3dd013ea-3d8b-4992-8700-e2dabb284798
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name (2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC12CCC3C(=CC(=O)C4C3(CC(C(C4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
SMILES (Isomeric) C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
InChI InChI=1S/C39H64O17/c1-35(2,50)9-8-26(43)38(5,51)25-7-11-39(52)18-12-20(41)19-13-22(21(42)14-36(19,3)17(18)6-10-37(25,39)4)54-34-32(49)30(47)28(45)24(56-34)16-53-33-31(48)29(46)27(44)23(15-40)55-33/h12,17,19,21-34,40,42-52H,6-11,13-16H2,1-5H3/t17-,19-,21-,22+,23+,24+,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,36+,37+,38+,39+/m0/s1
InChI Key QMUZULHLTKODCA-FNKAHMMCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H64O17
Molecular Weight 804.90 g/mol
Exact Mass 804.41435057 g/mol
Topological Polar Surface Area (TPSA) 297.00 Ų
XlogP -3.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 99.66% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.30% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.12% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.66% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.24% 96.61%
CHEMBL2581 P07339 Cathepsin D 93.68% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 93.59% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.85% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.44% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.40% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.29% 96.21%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 91.13% 94.78%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.57% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.44% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.64% 97.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.57% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.75% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.72% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.46% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.06% 100.00%
CHEMBL1871 P10275 Androgen Receptor 85.75% 96.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.29% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.69% 89.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.21% 85.94%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.20% 97.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.92% 96.90%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.82% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.75% 93.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.90% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.54% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.44% 95.93%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.19% 97.28%
CHEMBL5255 O00206 Toll-like receptor 4 81.04% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.51% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.31% 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.
Silene tatarica

Cross-Links

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PubChem 102316919
LOTUS LTS0180495
wikiData Q105224168