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Certonardosterol B3

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 47f8e690-3df8-4933-bd63-ac14d9d55a71
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-beta-hydroxysteroids
IUPAC Name (3S,4R,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H44O5/c1-14(13-27)5-6-15(2)18-12-21(30)22-16-11-20(29)23-24(31)19(28)8-10-25(23,3)17(16)7-9-26(18,22)4/h5-6,14-24,27-31H,7-13H2,1-4H3/b6-5+/t14?,15-,16-,17+,18-,19+,20+,21-,22-,23+,24+,25-,26-/m1/s1
InChI Key BHGXXPKHMZXFLF-MKIDYTFDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H44O5
Molecular Weight 436.60 g/mol
Exact Mass 436.31887450 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 3.20

Synonyms

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(3S,4R,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-((E,2R)-6-hydroxy-5-methylhex-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-3,4,6,15-tetrol
(3S,4R,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol
RefChem:124580
781646-84-2
CHEMBL510934

2D Structure

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2D Structure of Certonardosterol B3

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.99% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.76% 95.58%
CHEMBL237 P41145 Kappa opioid receptor 94.38% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.41% 97.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 91.98% 97.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.17% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.74% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.40% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.18% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.01% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.91% 91.11%
CHEMBL236 P41143 Delta opioid receptor 88.14% 99.35%
CHEMBL226 P30542 Adenosine A1 receptor 87.53% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.52% 82.69%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.98% 92.86%
CHEMBL204 P00734 Thrombin 85.31% 96.01%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.18% 100.00%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 84.31% 88.81%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.27% 95.36%
CHEMBL2996 Q05655 Protein kinase C delta 84.07% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.91% 95.89%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 82.57% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.42% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.96% 91.03%
CHEMBL1871 P10275 Androgen Receptor 81.78% 96.43%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.11% 98.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.22% 97.50%

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 21589768
LOTUS LTS0225108
wikiData Q104935936