4-hydroxy-6,8-dimethoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]dibenzo-p-dioxin-2-carboxylic acid

Details

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Internal ID 0ad1e1e8-64b6-4e11-821d-7ee491ae22a8
Taxonomy Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins
IUPAC Name 4-hydroxy-6,8-dimethoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]dibenzo-p-dioxin-2-carboxylic acid
SMILES (Canonical) COC1=C(C(=C2C(=C1)OC3=CC(=CC(=C3O2)O)C(=O)O)OC)OCC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) COC1=C(C(=C2C(=C1)OC3=CC(=CC(=C3O2)O)C(=O)O)OC)OC[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI InChI=1S/C22H24O13/c1-30-10-5-12-20(35-18-9(24)3-8(22(28)29)4-11(18)33-12)21(31-2)19(10)32-7-14-16(26)17(27)15(25)13(6-23)34-14/h3-5,13-17,23-27H,6-7H2,1-2H3,(H,28,29)/t13-,14+,15-,16+,17+/m1/s1
InChI Key QSKHZQUOPBBPSH-ALYAQQCSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24O13
Molecular Weight 496.40 g/mol
Exact Mass 496.12169082 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP -0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-hydroxy-6,8-dimethoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]dibenzo-p-dioxin-2-carboxylic acid

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.22% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.18% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.04% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.16% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.92% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.89% 89.00%
CHEMBL3194 P02766 Transthyretin 87.81% 90.71%
CHEMBL2535 P11166 Glucose transporter 87.28% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 86.31% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.02% 94.00%
CHEMBL4208 P20618 Proteasome component C5 82.94% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.65% 99.23%
CHEMBL2581 P07339 Cathepsin D 80.01% 98.95%

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.
Siphoneugena densiflora

Cross-Links

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PubChem 162820319
LOTUS LTS0112675
wikiData Q105227065