Momordenol

Details

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Internal ID fff0f6ab-d1bb-4be4-aa85-be8403d4c819
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-(5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,17-decahydrocyclopenta[a]phenanthren-16-one
SMILES (Canonical) CCC(CCC(C)C1C(=O)C=C2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
SMILES (Isomeric) CCC(CCC(C)C1C(=O)C=C2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
InChI InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)27-26(31)17-25-23-11-10-21-16-22(30)12-14-28(21,5)24(23)13-15-29(25,27)6/h10,17-20,22-24,27,30H,7-9,11-16H2,1-6H3
InChI Key MEWYFWRPPPAWSI-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O2
Molecular Weight 426.70 g/mol
Exact Mass 426.349780706 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 7.30

Synonyms

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CHEBI:191591
17-(5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,17-decahydrocyclopenta[a]phenanthren-16-one

2D Structure

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2D Structure of Momordenol

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
CHEMBL2581 P07339 Cathepsin D 97.02% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.96% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 92.20% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.41% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.53% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.37% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.47% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.03% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.70% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.08% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.22% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.83% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.80% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 81.24% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.63% 82.69%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.61% 93.99%
CHEMBL4072 P07858 Cathepsin B 80.15% 93.67%

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.
Momordica charantia

Cross-Links

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PubChem 85724901
LOTUS LTS0073541
wikiData Q105162464