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Ebeinone

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 9b5c9887-32a9-469b-a0d7-8c7d91301b23
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name (1R,6R,9S,10R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-en-17-one
SMILES (Canonical) CC1CCC2C(C3=C(CN2C1)C4CC5C(C4CC3)CC(=O)C6C5(CCC(C6)O)C)C
SMILES (Isomeric) C[C@@H]1CC[C@H]2[C@@H](C3=C(CN2C1)[C@@H]4C[C@H]5[C@H]([C@@H]4CC3)CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C
InChI InChI=1S/C27H41NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-25,29H,4-14H2,1-3H3/t15-,16-,17+,19-,20-,21+,23+,24-,25+,27-/m1/s1
InChI Key ICSCULPVAJQROK-ILIONMCUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H41NO2
Molecular Weight 411.60 g/mol
Exact Mass 411.313729551 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 3.80

Synonyms

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125409-58-7
(1R,6R,9S,10R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-en-17-one
DTXSID50154764

2D Structure

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2D Structure of Ebeinone

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 94.34% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.92% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.98% 97.09%
CHEMBL238 Q01959 Dopamine transporter 92.01% 95.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.59% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.98% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 90.52% 94.78%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.70% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.02% 91.11%
CHEMBL1871 P10275 Androgen Receptor 86.19% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.39% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.57% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.18% 91.19%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 84.11% 91.83%
CHEMBL217 P14416 Dopamine D2 receptor 83.97% 95.62%
CHEMBL1902 P62942 FK506-binding protein 1A 83.97% 97.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.60% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.34% 94.75%
CHEMBL2581 P07339 Cathepsin D 83.33% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.92% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.36% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.35% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.79% 91.03%
CHEMBL1914 P06276 Butyrylcholinesterase 81.02% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.93% 94.45%

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.
Fritillaria ebeiensis
Fritillaria imperialis
Fritillaria unibracteata var. wabuensis

Cross-Links

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PubChem 180322
LOTUS LTS0219685
wikiData Q83022080