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(7'S)-Parabenzlactone

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 d7b5947a-87a4-4e1a-aeb2-a7ac97efd234
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans
IUPAC Name (3R,4R)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-3-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
SMILES (Canonical) C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)C(C4=CC5=C(C=C4)OCO5)O
SMILES (Isomeric) C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)[C@@H](C4=CC5=C(C=C4)OCO5)O
InChI InChI=1S/C20H18O7/c21-19(12-2-4-16-18(7-12)27-10-25-16)14-8-23-20(22)13(14)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13-14,19,21H,5,8-10H2/t13-,14+,19-/m1/s1
InChI Key NHMODCAASJDQKF-BIENJYKASA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C20H18O7
Molecular Weight 370.40 g/mol
Exact Mass 370.10525291 g/mol
Topological Polar Surface Area (TPSA) 83.40 Ų
XlogP 2.50

Synonyms

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parabenzlactone
CHEBI:70489
CHEMBL1641903
Q27138824
(3R,4R)-4-[(S)-(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]-3-[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
(3R,4R)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-3-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one

2D Structure

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2D Structure of (7'S)-Parabenzlactone

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.69% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.75% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 96.90% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.83% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.35% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 94.06% 83.82%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.12% 92.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.02% 96.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.21% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.76% 93.40%
CHEMBL261 P00915 Carbonic anhydrase I 86.40% 96.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.07% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.89% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.20% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 82.60% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.54% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.36% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.69% 85.31%

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.
Piper obliquum

Cross-Links

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PubChem 15168376
LOTUS LTS0212375
wikiData Q27138824