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CID 101178206

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 0cf0f3a7-f7e2-48cb-bc27-95a07923583b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 17-hydroxysteroids
IUPAC Name
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H76N2O9/c1-27-45-41(64-52(27)15-13-46(3,59)25-62-52)19-35-31-11-9-29-17-37-39(23-48(29,5)33(31)20-42(57)50(35,45)7)55-38-18-30-10-12-32-34(49(30,6)24-40(38)56-37)21-43(58)51(8)36(32)22-44-54(51,61)28(2)53(65-44)16-14-47(4,60)26-63-53/h19,22,27-34,41-45,57-61H,9-18,20-21,23-26H2,1-8H3/t27-,28+,29+,30-,31-,32+,33-,34-,41+,42-,43-,44+,45+,46+,47-,48+,49+,50+,51+,52-,53+,54+/m0/s1
InChI Key JEGZCUVXFJVBSJ-IBGVECJKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H76N2O9
Molecular Weight 897.20 g/mol
Exact Mass 896.55508201 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 5.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 101178206

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 96.36% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.39% 97.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.50% 97.53%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.32% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.66% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 89.06% 95.00%
CHEMBL259 P32245 Melanocortin receptor 4 88.73% 95.38%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.48% 100.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.75% 96.39%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.63% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.07% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.83% 99.23%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.22% 89.05%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.91% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 82.56% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.42% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.87% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.35% 95.56%
CHEMBL5028 O14672 ADAM10 80.31% 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 101178206
LOTUS LTS0221755
wikiData Q105126063