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Marshdimerin

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 5e8ac919-6224-4f64-8fc5-dd7e56668d38
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins
IUPAC Name 5-[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-5-(2-methylbut-3-en-2-yloxy)-8-oxopyrano[3,2-g]chromen-10-yl]oxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
SMILES (Canonical) CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C(=C3)C(C)(C)C=C)OC4=C5C(=C(C6=C4OC(=O)C(=C6)C(C)(C)C=C)OC(C)(C)C=C)C=CC(O5)(C)C)C
SMILES (Isomeric) CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C(=C3)C(C)(C)C=C)OC4=C5C(=C(C6=C4OC(=O)C(=C6)C(C)(C)C=C)OC(C)(C)C=C)C=CC(O5)(C)C)C
InChI InChI=1S/C48H54O8/c1-17-43(5,6)31-25-29-34(27-21-23-47(13,14)55-37(27)33(45(9,10)19-3)36(29)52-41(31)49)51-40-38-30(26-32(42(50)53-38)44(7,8)18-2)35(54-46(11,12)20-4)28-22-24-48(15,16)56-39(28)40/h17-26H,1-4H2,5-16H3
InChI Key NBUQNPBZWAGFSQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H54O8
Molecular Weight 758.90 g/mol
Exact Mass 758.38186868 g/mol
Topological Polar Surface Area (TPSA) 89.50 Ų
XlogP 12.30

Synonyms

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CHEBI:172818
DTXSID701098225
192189-93-8
2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 10-[[8,10-bis(1,1-dimethyl-2-propenyl)-2,2-dimethyl-8-oxo-2H,8H-benzo[1,2-b:5,4-b']dipyran-5-yl]oxy]-3-(1,1-dimethyl-2-propenyl)-5-[(1,1-dimethyl-2-propenyl)oxy]-8,8-dimethyl-
5-[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-5-(2-methylbut-3-en-2-yloxy)-8-oxopyrano[3,2-g]chromen-10-yl]oxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one

2D Structure

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2D Structure of Marshdimerin

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 98.46% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.15% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.13% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.41% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.31% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.05% 94.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 90.53% 83.57%
CHEMBL3401 O75469 Pregnane X receptor 89.75% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 89.67% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.20% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.10% 95.71%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.55% 85.30%
CHEMBL1907 P15144 Aminopeptidase N 84.05% 93.31%
CHEMBL4040 P28482 MAP kinase ERK2 83.43% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.05% 89.00%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 82.67% 92.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.54% 91.07%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.04% 93.65%
CHEMBL1871 P10275 Androgen Receptor 81.58% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.26% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.78% 100.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.16% 88.84%

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.
Citrus × aurantium

Cross-Links

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PubChem 15336444
LOTUS LTS0078676
wikiData Q105177004