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Neoraucarpan

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 86f6e251-44e1-44f2-83a1-fd80f0029ef1
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
IUPAC Name 16,17-dimethoxy-15-(3-methylbut-2-enyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
SMILES (Canonical) CC(=CCC1=CC2=C(C(=C1OC)OC)OCC3C2OC4=CC5=C(C=C34)OCO5)C
SMILES (Isomeric) CC(=CCC1=CC2=C(C(=C1OC)OC)OCC3C2OC4=CC5=C(C=C34)OCO5)C
InChI InChI=1S/C23H24O6/c1-12(2)5-6-13-7-15-21-16(10-26-22(15)23(25-4)20(13)24-3)14-8-18-19(28-11-27-18)9-17(14)29-21/h5,7-9,16,21H,6,10-11H2,1-4H3
InChI Key XWPFSIAQJJWHLN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H24O6
Molecular Weight 396.40 g/mol
Exact Mass 396.15728848 g/mol
Topological Polar Surface Area (TPSA) 55.40 Ų
XlogP 4.70

Synonyms

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3,4-Dimethoxy-8,9-methylenedioxy-2-prenylpterocarpan
LMPK12070079

2D Structure

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2D Structure of Neoraucarpan

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 98.64% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.93% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.42% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.10% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.71% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.32% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.36% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.82% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 85.62% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.61% 96.77%
CHEMBL2581 P07339 Cathepsin D 83.16% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.99% 96.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.80% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.23% 100.00%
CHEMBL2039 P27338 Monoamine oxidase B 80.75% 92.51%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.04% 95.56%

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.
There are no matching plants.

Cross-Links

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PubChem 44257461
LOTUS LTS0130050
wikiData Q105343689