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(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 020538c3-c713-49fc-8b0e-177870d87ab8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C
SMILES (Isomeric) C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C
InChI InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-8,10,19-23,25-32,35-38H,9,11-18H2,1-6H3/b8-7+/t20-,21+,22-,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1
InChI Key STMQUYFZHIRRTE-AFXLBXACSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H56O6
Molecular Weight 560.80 g/mol
Exact Mass 560.40768950 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 6.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 98.89% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.85% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.47% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.17% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.09% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.02% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.84% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.81% 94.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.00% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.21% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.47% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.58% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.37% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.03% 97.14%
CHEMBL2581 P07339 Cathepsin D 81.95% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.40% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.35% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 80.74% 98.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.61% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162958714
LOTUS LTS0056575
wikiData Q105260408