(2S,3S)-8,10-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one

Details

Top
Internal ID 60423fe2-a8e5-40bb-a13e-bd1f77f4cb5b
Taxonomy Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes
IUPAC Name (2S,3S)-8,10-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=CC4=C3OC5=CC(=CC(=C5C4=O)O)O)CO
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](OC3=C(O2)C=CC4=C3OC5=CC(=CC(=C5C4=O)O)O)CO
InChI InChI=1S/C24H20O10/c1-30-16-5-10(6-17(31-2)21(16)29)22-18(9-25)34-24-14(32-22)4-3-12-20(28)19-13(27)7-11(26)8-15(19)33-23(12)24/h3-8,18,22,25-27,29H,9H2,1-2H3/t18-,22-/m0/s1
InChI Key ZIXRDOIIRHBBIP-AVRDEDQJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H20O10
Molecular Weight 468.40 g/mol
Exact Mass 468.10564683 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 3.00

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3S)-8,10-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 99.54% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.97% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.67% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.66% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.05% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.24% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.76% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.32% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.97% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.52% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.84% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.57% 92.62%
CHEMBL3194 P02766 Transthyretin 87.16% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.20% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 83.84% 94.73%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 81.25% 85.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.18% 86.92%

Plants that contains it

Top
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.
Hypericum monogynum

Cross-Links

Top
PubChem 162852391
LOTUS LTS0056481
wikiData Q105377651