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Chaetochromin C

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 697cb656-2452-4192-9f8c-5ab61cb7d571
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (2R,3R)-5,6,8-trihydroxy-2,3-dimethyl-9-[(2R)-5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-2,3-dihydrobenzo[g]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H24O10/c1-9-4-14(30)25-19(38-9)5-12-21(15(31)7-17(33)23(12)28(25)36)22-13-6-20-26(27(35)10(2)11(3)39-20)29(37)24(13)18(34)8-16(22)32/h5-11,31-34,36-37H,4H2,1-3H3/t9-,10-,11-/m1/s1
InChI Key ZHECJFNKDQXHIW-GMTAPVOTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H24O10
Molecular Weight 532.50 g/mol
Exact Mass 532.13694696 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 5.40

Synonyms

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Chaetochromin C
UNII-IXY515E9BM
(9,9'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, 2,2',3,3'-TETRAHYDRO-5,5',6,6',8,8'-HEXAHYDROXY-2,2',3-TRIMETHYL-, STEREOISOMER
CHEBI:68720
RefChem:32177
(2R,3R)-5,5',6,6',8,8'-hexahydroxy-2,2',3-trimethyl-2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo(g)chromene-4,4'-dione
108906-68-9
(9,9'-Bi-4H-naphtho(2,3-b)pyran)-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',6,6',8,8'-hexahydroxy-2,2',3-trimethyl-, stereoisomer

2D Structure

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2D Structure of Chaetochromin C

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 99.26% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.59% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.01% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.93% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.79% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.25% 94.80%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.47% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.03% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.13% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 83.98% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.95% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 82.80% 95.62%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.44% 92.68%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.28% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.10% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.49% 92.94%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.44% 91.79%

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 134687596
LOTUS LTS0072912
wikiData Q105375657