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(3S,8R,9S,10R,14S,16S,17S)-17-[(1S)-1-[(2S,5S)-5-(hydroxymethyl)piperidin-2-yl]ethyl]-10,17-dimethyl-2,3,4,7,8,9,11,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

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 825979c0-e589-48db-96e0-138c43bc2b55
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-beta-hydroxysteroids
IUPAC Name (3S,8R,9S,10R,14S,16S,17S)-17-[(1S)-1-[(2S,5S)-5-(hydroxymethyl)piperidin-2-yl]ethyl]-10,17-dimethyl-2,3,4,7,8,9,11,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
SMILES (Canonical) CC(C1CCC(CN1)CO)C2(C(CC3C2=CCC4C3CC=C5C4(CCC(C5)O)C)O)C
SMILES (Isomeric) C[C@H]([C@@H]1CC[C@@H](CN1)CO)[C@@]2([C@H](C[C@@H]3C2=CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)O)C
InChI InChI=1S/C27H43NO3/c1-16(24-9-4-17(15-29)14-28-24)27(3)23-8-7-22-20(21(23)13-25(27)31)6-5-18-12-19(30)10-11-26(18,22)2/h5,8,16-17,19-22,24-25,28-31H,4,6-7,9-15H2,1-3H3/t16-,17+,19+,20+,21+,22+,24+,25+,26+,27+/m1/s1
InChI Key GCDHTUKGDAYFNZ-QDFFDVMASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H43NO3
Molecular Weight 429.60 g/mol
Exact Mass 429.32429423 g/mol
Topological Polar Surface Area (TPSA) 72.70 Ų
XlogP 3.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,8R,9S,10R,14S,16S,17S)-17-[(1S)-1-[(2S,5S)-5-(hydroxymethyl)piperidin-2-yl]ethyl]-10,17-dimethyl-2,3,4,7,8,9,11,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

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 98.33% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.85% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.38% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 96.49% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.42% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 91.70% 94.75%
CHEMBL2581 P07339 Cathepsin D 91.46% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.43% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.53% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.50% 96.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.45% 85.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.97% 89.05%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.48% 91.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.82% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.72% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.91% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.37% 90.71%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.14% 95.00%
CHEMBL237 P41145 Kappa opioid receptor 82.72% 98.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.81% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.04% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.88% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.76% 95.56%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.25% 96.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.11% 93.99%

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 162860710
LOTUS LTS0079583
wikiData Q105006208