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12-epi-Scalaradial

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 3aa989df-457e-4b97-9ff9-68b865ccac25
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
IUPAC Name [(4aS,4bR,6R,6aS,7R,10aS,10bR,12aS)-7,8-diformyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C(C(=CC4)C=O)C=O)C)C)(C)C)C
SMILES (Isomeric) CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H](C(=CC4)C=O)C=O)C)C)(C)C)C
InChI InChI=1S/C27H40O4/c1-17(30)31-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18(15-28)19(16-29)27(21,23)6/h8,15-16,19-23H,7,9-14H2,1-6H3/t19-,20-,21-,22+,23+,25-,26-,27+/m0/s1
InChI Key ADWFEADZGIHPDE-VYGQJASISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H40O4
Molecular Weight 428.60 g/mol
Exact Mass 428.29265975 g/mol
Topological Polar Surface Area (TPSA) 60.40 Ų
XlogP 6.00

Synonyms

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12-Episcalaradial
CHEMBL1078355
CHEBI:144414
DTXSID501316160
72300-72-2
C19900
[(4aS,4bR,6R,6aS,7R,10aS,10bR,12aS)-7,8-diformyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
[(4aS,4bR,6R,6aS,7R,10aS,10bR,12aS)-7,8-diormyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate

2D Structure

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2D Structure of 12-epi-Scalaradial

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
CHEMBL1250402 O94759 Transient receptor potential cation channel subfamily M member 2 210 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.79% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.85% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 87.83% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.05% 82.69%
CHEMBL5028 O14672 ADAM10 86.47% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.38% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.69% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.28% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.44% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.38% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.56% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.75% 95.50%
CHEMBL1871 P10275 Androgen Receptor 82.53% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.05% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.81% 100.00%
CHEMBL2581 P07339 Cathepsin D 80.60% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.58% 94.08%

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 21637539
LOTUS LTS0024728
wikiData Q104397065