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Stoloniferone B

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 db2d1690-4e11-425d-80e6-6b7a8d5e1e62
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (1S,2R,7S,9R,11S,12S,15R,16R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CC(C3C2CC4C5(C3(C(=O)C=CC5)C)O4)O)C
SMILES (Isomeric) C[C@H](/C=C/[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]4[C@]5([C@@]3(C(=O)C=CC5)C)O4)O)C
InChI InChI=1S/C28H42O3/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24-28(31-24)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-10,16-22,24-25,29H,11-15H2,1-6H3/b10-9+/t17-,18+,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1
InChI Key YSRHZXLRKUQZHV-BLGPIUHFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O3
Molecular Weight 426.60 g/mol
Exact Mass 426.31339520 g/mol
Topological Polar Surface Area (TPSA) 49.80 Ų
XlogP 5.90

Synonyms

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11alpha-hydroxy-5beta,6beta-epoxy-ergosta-2,22E-dien-1-one
CHEBI:173170
LMST01031072
(1S,2R,7S,9R,11S,12S,15R,16R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

2D Structure

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2D Structure of Stoloniferone B

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 99.20% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.39% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.36% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.21% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.36% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.22% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.42% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.38% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.30% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.17% 93.56%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 86.06% 88.81%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.23% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.70% 92.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.67% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.21% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.94% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.15% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.32% 91.07%

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 21674176
LOTUS LTS0235841
wikiData Q76512071