Regholarrhenine F

Details

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Internal ID a9f59358-8660-4fb6-9029-4889b3c121c8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 18-hydroxysteroids
IUPAC Name [(3S,8R,9S,10R,13R,14S,17S)-3-(dimethylamino)-17-[(1S)-1-(dimethylamino)ethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
SMILES (Canonical) CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C)C)CO)N(C)C
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)CO)N(C)C
InChI InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19-,20+,21+,22-,23-,24-,25-/m0/s1
InChI Key UCNIUVSOJLHWRM-DPBQVHGISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H44N2O
Molecular Weight 388.60 g/mol
Exact Mass 388.345364031 g/mol
Topological Polar Surface Area (TPSA) 26.70 Ų
XlogP 4.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Regholarrhenine F

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 98.95% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.48% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.12% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.89% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.13% 97.09%
CHEMBL233 P35372 Mu opioid receptor 85.52% 97.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.51% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.95% 89.05%
CHEMBL261 P00915 Carbonic anhydrase I 83.54% 96.76%
CHEMBL2996 Q05655 Protein kinase C delta 83.49% 97.79%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.37% 90.24%
CHEMBL221 P23219 Cyclooxygenase-1 82.75% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.72% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.71% 95.56%
CHEMBL1871 P10275 Androgen Receptor 80.67% 96.43%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.66% 90.08%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.50% 96.37%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.41% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.19% 97.14%

Plants that contains it

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Cross-Links

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PubChem 14543701
NPASS NPC116350
LOTUS LTS0232970
wikiData Q105270004