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Etiocholanolone glucuronide

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 6a977778-6109-49ba-8746-fefafcd6241d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O
SMILES (Isomeric) C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1
InChI Key VFUIRAVTUVCQTF-SDHZCXLISA-N
Popularity 52 references in papers

Physical and Chemical Properties

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Molecular Formula C25H38O8
Molecular Weight 466.60 g/mol
Exact Mass 466.25666817 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 2.30

Synonyms

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3602-09-3
Etiocholan-3alpha-ol-17-one 3-glucuronide
9LK4DML9R2
NSC-113100
(2S,3S,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
DTXSID201335941
3alpha-hydroxy-5beta-androstan-17-one 3-D-glucuronide
(2S,3S,4S,5R,6R)-6-(((3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta(a)phenanthren-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
RefChem:139245
DTXCID901765927
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Etiocholanolone glucuronide

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 95.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.44% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.53% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.37% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.88% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.11% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.06% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.20% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.57% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.92% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.22% 89.00%
CHEMBL5028 O14672 ADAM10 80.01% 97.50%

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 443078
LOTUS LTS0136051
wikiData Q27104404