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Spiredine

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 13bba0df-7351-4d59-a058-492aaf53eb5e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
IUPAC Name (1S,5R,11R,14R,17S,20S,21R)-5-methyl-15-methylidene-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosane-19,22-dione
SMILES (Canonical) CC12CCCC34C1C(=O)CC56C3C(=O)C(CC5C4N7C2OCC7)C(=C)C6
SMILES (Isomeric) C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5[C@H]4N7C2OCC7)C(=C)C6
InChI InChI=1S/C22H27NO3/c1-11-9-21-10-14(24)16-20(2)4-3-5-22(16)17(21)15(25)12(11)8-13(21)18(22)23-6-7-26-19(20)23/h12-13,16-19H,1,3-10H2,2H3/t12-,13?,16-,17-,18-,19?,20-,21+,22+/m1/s1
InChI Key SMCYLHSXVDDYCA-UXTSAHMASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H27NO3
Molecular Weight 353.50 g/mol
Exact Mass 353.19909372 g/mol
Topological Polar Surface Area (TPSA) 46.60 Ų
XlogP 1.70

Synonyms

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60062-45-5
C08711
(1S,5R,11R,14R,17S,20S,21R)-5-methyl-15-methylidene-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docosane-19,22-dione
CHEBI:9238
DTXSID90474615
Q27108329

2D Structure

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2D Structure of Spiredine

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
CHEMBL4040 P28482 MAP kinase ERK2 97.49% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.76% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.90% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.60% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.65% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.60% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.22% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.66% 93.04%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.80% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.66% 90.71%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.51% 95.53%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.20% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.94% 94.45%
CHEMBL2581 P07339 Cathepsin D 83.03% 98.95%
CHEMBL238 Q01959 Dopamine transporter 82.55% 95.88%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.38% 92.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.62% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.43% 100.00%
CHEMBL228 P31645 Serotonin transporter 81.36% 95.51%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.52% 82.69%

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.
Spiraea japonica
Thalictrum javanicum

Cross-Links

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PubChem 11953914
LOTUS LTS0072507
wikiData Q27108329