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(2R,3'S,9'R,9'aR)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-9,9a-dihydro-3H-benzo[f][1]benzofuran]-5',8',9-trione

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 17a3a7c6-c0b8-43c2-8721-b95665449e2b
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
IUPAC Name (2R,3'S,9'R,9'aR)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-9,9a-dihydro-3H-benzo[f][1]benzofuran]-5',8',9-trione
SMILES (Canonical) CC1=CC2=CC3=C(C(=C2C(=O)O1)O)OC4(CC3)C(C5=C(C6=C(C(C5O4)O)C(=O)C(=CC6=O)OC)O)O
SMILES (Isomeric) CC1=CC2=CC3=C(C(=C2C(=O)O1)O)O[C@]4(CC3)[C@H](C5=C(C6=C([C@H]([C@@H]5O4)O)C(=O)C(=CC6=O)OC)O)O
InChI InChI=1S/C25H20O11/c1-8-5-10-6-9-3-4-25(35-21(9)19(29)13(10)24(32)34-8)23(31)16-18(28)14-11(26)7-12(33-2)17(27)15(14)20(30)22(16)36-25/h5-7,20,22-23,28-31H,3-4H2,1-2H3/t20-,22-,23+,25+/m1/s1
InChI Key RWBBKZZLQYYQTA-SRTADBNSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H20O11
Molecular Weight 496.40 g/mol
Exact Mass 496.10056145 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3'S,9'R,9'aR)-3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-9,9a-dihydro-3H-benzo[f][1]benzofuran]-5',8',9-trione

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 98.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.40% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.43% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.04% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.95% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 92.83% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.56% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.04% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.91% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.52% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 89.20% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.97% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.41% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.34% 96.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.19% 93.40%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.84% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.59% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.22% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.05% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.32% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.24% 94.73%
CHEMBL2535 P11166 Glucose transporter 81.70% 98.75%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.98% 94.42%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.42% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.19% 95.89%

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 162845994
LOTUS LTS0134387
wikiData Q105246418