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CID 14487626

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 bf6f257d-2115-45f4-b081-6f149413b338
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 17-hydroxysteroids
IUPAC Name
SMILES (Canonical) CC1C2CC(C3=C4CCC5CC6=C(CC5(C4=CC(=C23)OC17C(C(C(O7)(C)C)C)O)C)N=C8CC9CCC1C(C9(CC8=N6)C)CC(C2(C1=CC1C2(C(C2(O1)C(CC(O2)(C)CO)O)C)O)C)O)O
SMILES (Isomeric) C[C@H]1[C@H]2C[C@H](C3=C4CC[C@H]5CC6=C(C[C@@]5(C4=CC(=C23)OC17[C@@H]([C@@H](C(O7)(C)C)C)O)C)N=C8C[C@@H]9CC[C@@H]1[C@@H]([C@]9(CC8=N6)C)C[C@H]([C@]2(C1=C[C@H]1[C@@]2([C@@H]([C@@]2(O1)[C@@H](C[C@@](O2)(C)CO)O)C)O)C)O)O
InChI InChI=1S/C54H72N2O10/c1-24-31-16-39(58)44-30-13-11-28-15-36-37(20-49(28,7)32(30)17-40(45(31)44)63-53(24)46(61)25(2)47(4,5)65-53)55-35-14-27-10-12-29-33(50(27,8)21-38(35)56-36)18-41(59)51(9)34(29)19-43-52(51,62)26(3)54(64-43)42(60)22-48(6,23-57)66-54/h17,19,24-29,31,33,39,41-43,46,57-62H,10-16,18,20-23H2,1-9H3/t24-,25-,26-,27-,28-,29+,31+,33-,39+,41+,42+,43-,46+,48-,49-,50-,51+,52+,53?,54-/m0/s1
InChI Key RFXLQYCDXUKYKK-KVOIZQOLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H72N2O10
Molecular Weight 909.20 g/mol
Exact Mass 908.51869650 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 4.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 14487626

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 98.92% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 98.37% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.77% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.78% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.50% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.64% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 90.42% 95.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.26% 92.94%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.04% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 86.81% 95.38%
CHEMBL4208 P20618 Proteasome component C5 85.94% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.80% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.50% 98.46%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.65% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.53% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.48% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 83.31% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.11% 97.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.15% 99.17%

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 14487626
LOTUS LTS0078704
wikiData Q105235697