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Pachyrrhizone

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 0c2b2c3d-9334-45a6-b4a3-7ca8d9321a39
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones
IUPAC Name (1S,13S)-16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one
SMILES (Canonical) COC1=C2C(=CC3=C1OC4COC5=CC6=C(C=C5C4C3=O)OCO6)C=CO2
SMILES (Isomeric) COC1=C2C(=CC3=C1O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C=CO2
InChI InChI=1S/C20H14O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6,15-16H,7-8H2,1H3/t15-,16+/m1/s1
InChI Key RZZBXVGBWLOHHV-CVEARBPZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H14O7
Molecular Weight 366.30 g/mol
Exact Mass 366.07395278 g/mol
Topological Polar Surface Area (TPSA) 76.40 Ų
XlogP 3.10

Synonyms

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42485-00-7
CHEBI:7886
DTXSID10962529
LMPK12060023
Q27107604
(1S,13S)-16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one
1,3-Dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one, 6a,13a-dihydro-8-methoxy-, (6aS,13aS)-
8-Methoxy-6a,13a-dihydro-2H-[1,3]dioxolo[4,5-g]furo[3',2':6,7][1]benzopyrano[2,3-c][1]benzopyran-13(6H)-one

2D Structure

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2D Structure of Pachyrrhizone

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 96.52% 96.77%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.13% 94.80%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.62% 91.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.65% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.09% 95.56%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 90.16% 82.67%
CHEMBL2581 P07339 Cathepsin D 89.95% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.35% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.92% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.54% 86.33%
CHEMBL2039 P27338 Monoamine oxidase B 86.85% 92.51%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.90% 93.99%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 85.75% 80.96%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.00% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.80% 89.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.73% 96.09%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.35% 93.65%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.53% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.10% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.36% 99.15%

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.
Pachyrhizus erosus

Cross-Links

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PubChem 442814
LOTUS LTS0239958
wikiData Q27107604