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(1R,2R,4R,6S,11R,12R,15R,18R,19R,20S,21S,23R,26S)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone

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 51c48955-9d4c-4dd6-8791-30303f677843
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Physalins and derivatives
IUPAC Name (1R,2R,4R,6S,11R,12R,15R,18R,19R,20S,21S,23R,26S)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13-,14+,16-,17-,18+,22-,23+,24-,25+,26-,27-,28+/m1/s1
InChI Key VSLWNSSUMFSGFF-BJINYAGVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H30O10
Molecular Weight 526.50 g/mol
Exact Mass 526.18389715 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4R,6S,11R,12R,15R,18R,19R,20S,21S,23R,26S)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone

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 96.83% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.24% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.14% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.24% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.46% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.04% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.48% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.84% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.15% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.10% 97.79%
CHEMBL259 P32245 Melanocortin receptor 4 86.86% 95.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.24% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.08% 95.56%
CHEMBL1871 P10275 Androgen Receptor 85.52% 96.43%
CHEMBL4208 P20618 Proteasome component C5 85.35% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.23% 95.89%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.64% 86.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.40% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 82.60% 94.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.92% 91.24%
CHEMBL2581 P07339 Cathepsin D 80.28% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 80.04% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 80.03% 91.19%

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.
Physalis angulata

Cross-Links

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PubChem 162908369
LOTUS LTS0195040
wikiData Q105292314