(4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

Details

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Internal ID d9bd50ae-30cf-4174-a8f1-c14dd4fbaf14
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILES (Canonical) CCC1=C(C=CC2=C1C(=O)CC3C2(CCCC3(C)C)CO)C
SMILES (Isomeric) CCC1=C(C=CC2=C1C(=O)C[C@H]3[C@@]2(CCCC3(C)C)CO)C
InChI InChI=1S/C20H28O2/c1-5-14-13(2)7-8-15-18(14)16(22)11-17-19(3,4)9-6-10-20(15,17)12-21/h7-8,17,21H,5-6,9-12H2,1-4H3/t17-,20+/m1/s1
InChI Key LTMSQDYUIGDXRE-XLIONFOSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H28O2
Molecular Weight 300.40 g/mol
Exact Mass 300.208930132 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 4.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aR,10aR)-8-ethyl-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.95% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.96% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.60% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.75% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.23% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.09% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 85.42% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.55% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.07% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.79% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.99% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.79% 93.99%

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.
Vellozia declinans

Cross-Links

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PubChem 163189125
LOTUS LTS0077745
wikiData Q105157035