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Asterone

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 eb5abfc6-7048-4b74-aa9f-d6dd8e07880d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
IUPAC Name 1-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H32O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,13-16,18-19,23-24H,4-6,8-11H2,1-3H3/t13-,14-,15+,16-,18+,19-,20+,21+/m0/s1
InChI Key KFNFTGFTYYZZRD-VYXAABIESA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C21H32O3
Molecular Weight 332.50 g/mol
Exact Mass 332.23514488 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 2.60

Synonyms

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37717-02-5
1-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
3beta,6alpha-dihydroxy-5alpha-pregn-9(11)-en-20-one
Asterosapogenin I
DTXSID40958753
KFNFTGFTYYZZRD-VYXAABIESA-N
LMST02030208
Pregn-9(11)-en-20-one, 3,6-dihydroxy-, (3.beta.,5.alpha.,6.alpha.)-
3,6-Dihydroxypregn-9(11)-en-20-one
5alpha-Pregn-9(11)-ene-3beta,6alpha-diol-20-one
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Asterone

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.81% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 90.60% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.75% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.18% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.29% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.14% 91.19%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.99% 85.30%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.42% 97.25%
CHEMBL5028 O14672 ADAM10 80.30% 97.50%

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 162272
LOTUS LTS0218356
wikiData Q82939290