rapisterone D

Details

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Internal ID eb926138-c5e8-45bc-a358-b6c4faa99407
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name (2R,3S,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
SMILES (Isomeric) C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@H]([C@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
InChI InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17+,18-,19-,20+,23+,24+,25+,26+,27+/m0/s1
InChI Key GMFLGNRCCFYOKL-RMHPOYOUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O8
Molecular Weight 496.60 g/mol
Exact Mass 496.30361836 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of rapisterone D

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 98.58% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.38% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.41% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.44% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 91.82% 94.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.52% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.37% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.25% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.75% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.02% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.68% 100.00%
CHEMBL1871 P10275 Androgen Receptor 82.00% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.01% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.45% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.44% 85.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.43% 89.00%

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 40884438
LOTUS LTS0064838
wikiData Q105011785