(6aR,11aR)-6a,11a-Dihydro-3,10-dimethoxy-6H-benzofuro[3,2-c][1]benzopyran-4,9-diol

Details

Top
Internal ID 5b919a15-f0a9-4601-afc9-f1f7644e93b7
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
IUPAC Name (6aR,11aR)-3,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,9-diol
SMILES (Canonical) COC1=C(C2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4)O)OC)O
SMILES (Isomeric) COC1=C(C2=C(C=C1)[C@H]3[C@@H](CO2)C4=C(O3)C(=C(C=C4)O)OC)O
InChI InChI=1S/C17H16O6/c1-20-12-6-4-9-14-10(7-22-15(9)13(12)19)8-3-5-11(18)17(21-2)16(8)23-14/h3-6,10,14,18-19H,7H2,1-2H3/t10-,14-/m0/s1
InChI Key AHWUIMDBTDTTRI-HZMBPMFUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C17H16O6
Molecular Weight 316.30 g/mol
Exact Mass 316.09468823 g/mol
Topological Polar Surface Area (TPSA) 77.40 Ų
XlogP 2.20

Synonyms

Top
(6aR,11aR)-6a,11a-Dihydro-3,10-dimethoxy-6H-benzofuro[3,2-c][1]benzopyran-4,9-diol
83013-80-3

2D Structure

Top
2D Structure of (6aR,11aR)-6a,11a-Dihydro-3,10-dimethoxy-6H-benzofuro[3,2-c][1]benzopyran-4,9-diol

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 96.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.33% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.87% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.53% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.99% 89.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.04% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.27% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.16% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.58% 94.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.61% 94.03%
CHEMBL2535 P11166 Glucose transporter 82.11% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.82% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.57% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.46% 89.00%

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.
Melilotus albus

Cross-Links

Top
PubChem 23259934
LOTUS LTS0133489
wikiData Q104912522