8-[2,4-Dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one

Details

Top
Internal ID 66f5f8bc-3cb2-4705-ba71-c85f13424a28
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
IUPAC Name 8-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
SMILES (Canonical) CC(=CCC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(O2)C(=C4C(=C3O)C=CC(O4)(C)C)CC=C(C)C)C
SMILES (Isomeric) CC(=CCC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(O2)C(=C4C(=C3O)C=CC(O4)(C)C)CC=C(C)C)C
InChI InChI=1S/C30H34O6/c1-16(2)7-9-18-13-21(23(32)14-22(18)31)25-15-24(33)26-27(34)19-11-12-30(5,6)36-28(19)20(29(26)35-25)10-8-17(3)4/h7-8,11-14,25,31-32,34H,9-10,15H2,1-6H3
InChI Key OIPOSHZATNADRS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H34O6
Molecular Weight 490.60 g/mol
Exact Mass 490.23553880 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 7.20

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 8-[2,4-Dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-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 99.82% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.54% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.30% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.22% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.27% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.09% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 88.66% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.66% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.34% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.18% 89.34%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 87.57% 80.00%
CHEMBL3401 O75469 Pregnane X receptor 87.49% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.79% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.49% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.49% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.21% 91.07%
CHEMBL4208 P20618 Proteasome component C5 84.95% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.41% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.97% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.86% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.26% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.06% 99.15%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.05% 89.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.83% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.79% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.33% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.11% 91.03%

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.
Flemingia macrophylla

Cross-Links

Top
PubChem 162891404
LOTUS LTS0103886
wikiData Q105192660