PlantaeDB Logo
Login Sign-up

Isosolanidine

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

Top
Internal ID 3e581002-ed08-4755-add9-47c33afefeb6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Solanidines and derivatives
IUPAC Name (1S,2S,7S,10R,11S,14S,15R,16S,17S,20R,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
SMILES (Canonical) CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C
SMILES (Isomeric) C[C@@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C
InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1
InChI Key JVKYZPBMZPJNAJ-XPMUQOCRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H43NO
Molecular Weight 397.60 g/mol
Exact Mass 397.334464995 g/mol
Topological Polar Surface Area (TPSA) 23.50 Ų
XlogP 6.10

Synonyms

Top
Isosolanidine
566-09-6
(22S,25R)-Solanid-5-en-3beta-ol
(22S,25R)-Solanid-5-en-3-beta-ol
Solanid-5-en-3-beta-ol, (22S,25R)-
Solanid-5-en-3-ol, (3-beta,22-beta,25-beta)-
SCHEMBL3500583
DTXSID70861645

2D Structure

Top
2D Structure of Isosolanidine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL4931 Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase 441 nM
 Ki
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.34% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 95.42% 89.05%
CHEMBL238 Q01959 Dopamine transporter 91.79% 95.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.44% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.25% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.20% 97.09%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 90.56% 86.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.30% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.78% 82.69%
CHEMBL2581 P07339 Cathepsin D 88.69% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.54% 86.33%
CHEMBL1871 P10275 Androgen Receptor 88.00% 96.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.85% 91.11%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.67% 98.46%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.05% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.33% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.33% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.96% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.73% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.72% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.52% 93.56%
CHEMBL1914 P06276 Butyrylcholinesterase 80.06% 95.00%

Plants that contains it

Top
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.
Solanum tuberosum

Cross-Links

Top
PubChem 160527
LOTUS LTS0085922
wikiData Q105135806