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Xanthomegnin

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 f615609e-779e-4e15-8711-d09ceb2cacd4
Taxonomy Phenylpropanoids and polyketides > Isochromanequinones
IUPAC Name 10-hydroxy-8-(10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-3,4-dihydrobenzo[g]isochromen-8-yl)-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione
SMILES (Canonical) CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=C(C4=O)C(=C6C(=C5)CC(OC6=O)C)O)OC
SMILES (Isomeric) CC1CC2=CC3=C(C(=C2C(=O)O1)O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=C(C4=O)C(=C6C(=C5)CC(OC6=O)C)O)OC
InChI InChI=1S/C30H22O12/c1-9-5-11-7-13-17(23(33)15(11)29(37)41-9)25(35)19(27(39-3)21(13)31)20-26(36)18-14(22(32)28(20)40-4)8-12-6-10(2)42-30(38)16(12)24(18)34/h7-10,33-34H,5-6H2,1-4H3
InChI Key WICHONPZVIYWIJ-UHFFFAOYSA-N
Popularity 26 references in papers

Physical and Chemical Properties

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Molecular Formula C30H22O12
Molecular Weight 574.50 g/mol
Exact Mass 574.11112613 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 4.00

Synonyms

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Xanthomegnine
1685-91-2
10-hydroxy-8-(10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-3,4-dihydrobenzo[g]isochromen-8-yl)-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione
NSC264720
NSC-264720
DTXSID60937500
J-010469
[8,2-c]pyran]-1,1',7,7',10,10'-hexone, 3,3',4,4'-tetrahydro-6,6'-dihydroxy-9,9'-dimethoxy-3,3'-dimethyl-, (3R,3'R)-
[8,2-c]pyran]-1,1',7,7',10,10'-hexone, 3,3',4,4'-tetrahydro-6,6'-dihydroxy-9,9'-dimethoxy-3,3'-dimethyl-, [R-(R*,R*)]-
[8,3-c]pyran]-1,1',6,6',9,9'-hexone, 3,3',4,4'-tetrahydro-10,10'-dihydroxy-7,7'-dimethoxy-3,3'-dimethyl-, [R-(R*,R*)]-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Xanthomegnin

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 98.89% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.72% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.82% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.44% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.79% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.46% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.34% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.24% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.85% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.38% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.69% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.07% 96.21%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.42% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.11% 90.71%
CHEMBL2535 P11166 Glucose transporter 80.78% 98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 15519
LOTUS LTS0211954
wikiData Q72516638