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Yonarasterol H

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 38a21e65-8628-4662-a4f1-5b5bb20a9af3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (5S,6S,8S,9S,10R,11R,13R,14S,17R)-6-chloro-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one
SMILES (Canonical) CC(C)C(C)CCC(C)C1CCC2C1(CC(C3C2CC(C4(C3(C(=O)C=CC4)C)O)Cl)O)C
SMILES (Isomeric) C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@@H]([C@]4([C@@]3(C(=O)C=CC4)C)O)Cl)O)C
InChI InChI=1S/C28H45ClO3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-23(29)28(32)13-7-8-24(31)27(28,6)25(19)22(30)15-26(20,21)5/h7-8,16-23,25,30,32H,9-15H2,1-6H3/t17-,18+,19-,20+,21-,22+,23-,25+,26+,27+,28+/m0/s1
InChI Key BRCSFJAWHNPAMY-ITCPKTLZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H45ClO3
Molecular Weight 465.10 g/mol
Exact Mass 464.3057230 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 7.00

Synonyms

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(5S,6S,8S,9S,10R,11R,13R,14S,17R)-6-chloro-17-((2R,5S)-5,6-dimethylheptan-2-yl)-5,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta(a)phenanthren-1-one
(5S,6S,8S,9S,10R,11R,13R,14S,17R)-6-chloro-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one
RefChem:195713

2D Structure

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2D Structure of Yonarasterol H

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 97.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.74% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.98% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.99% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.53% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 90.47% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.15% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.70% 89.34%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.40% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.75% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.50% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.63% 90.71%
CHEMBL1871 P10275 Androgen Receptor 84.45% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.98% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.92% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.73% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.10% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.40% 96.77%

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 21776018
LOTUS LTS0021978
wikiData Q104944726