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Sophoranone

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 eedb8b85-9a15-48b0-9f0d-9da60326411d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
IUPAC Name (2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C
SMILES (Isomeric) CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C
InChI InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1
InChI Key IORSRBKNYXPSDO-NDEPHWFRSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O4
Molecular Weight 460.60 g/mol
Exact Mass 460.26135963 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 8.00

Synonyms

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23057-55-8
(-)-Sophoranone
CHEBI:9199
(2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
[S,(-)]-2,3-DIHYDRO-7-HYDROXY-2-[4-HYDROXY-3,5-BIS(3-METHYL-2-BUTENYL)PHENYL]-8-(3-METHYL-2-BUTENYL)-4H-1-BENZOPYRAN-4-ONE
SCHEMBL3064706
CHEMBL3314594
DTXSID60331625
LMPK12140034
AKOS040760716
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Sophoranone

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
CHEMBL1951 P21397 Monoamine oxidase A 99.70% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.67% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.17% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.41% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.36% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.86% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.09% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.28% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.71% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.81% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.94% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.90% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.62% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.03% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.77% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.85% 93.40%
CHEMBL4208 P20618 Proteasome component C5 81.75% 90.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.74% 96.12%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.69% 96.95%

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.
Millettia pulchra
Persicaria decipiens
Sophora tonkinensis

Cross-Links

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PubChem 441767
NPASS NPC236766
ChEMBL CHEMBL3314594
LOTUS LTS0191150
wikiData Q27108307