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Terresterone A

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 88ac6b45-6971-474b-9c56-fc6ead2d85c2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
IUPAC Name (2S,3S,9S,10R,13S,14S)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta[a]phenanthren-12-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H26O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-18,23-24H,4,7,9-10H2,1-3H3/t15-,16-,17-,18-,20-,21+/m0/s1
InChI Key BYQIJKZHMIZGDV-JPRZGNOKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H26O4
Molecular Weight 342.40 g/mol
Exact Mass 342.18310931 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 0.50

Synonyms

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(2S,3S,9S,10R,13S,14S)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta[a]phenanthren-12-one
(2S,3S,9S,10R,13S,14S)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta(a)phenanthren-12-one
RefChem:188087
2beta,3alpha-dihydroxypregna-4,7,16-trien-12,20-dione
855775-76-7
CHEBI:204433

2D Structure

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2D Structure of Terresterone A

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.67% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.63% 96.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 95.21% 85.30%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.92% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.95% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.62% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.85% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.60% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.34% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.21% 99.23%

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.
There are no matching plants.

Cross-Links

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PubChem 11325336
LOTUS LTS0092558
wikiData Q77385684