erythraddison IV

Details

• Internal ID: d8cb4091-9289-45d9-8cf1-89ca4eb380ad
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 3-prenylated isoflavanones
• IUPAC Name: (3S)-5,7-dihydroxy-3-(7-methoxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1(C=CC2=CC(=C(C=C2O1)OC)C3COC4=CC(=CC(=C4C3=O)O)O)C
• SMILES (Isomeric): CC1(C=CC2=CC(=C(C=C2O1)OC)[C@H]3COC4=CC(=CC(=C4C3=O)O)O)C
• InChI: InChI=1S/C21H20O6/c1-21(2)5-4-11-6-13(17(25-3)9-16(11)27-21)14-10-26-18-8-12(22)7-15(23)19(18)20(14)24/h4-9,14,22-23H,10H2,1-3H3/t14-/m1/s1
• InChI Key: WDJAZIFUJKIZSU-CQSZACIVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₆
• Molecular Weight: 368.40 g/mol
• Exact Mass: 368.12598835 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 3.80

Synonyms

• erythraddison IV
• BDBM50394206

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	99.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.34%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.47%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.34%	89.00%
CHEMBL4208	P20618	Proteasome component C5	90.74%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.42%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.07%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.13%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.51%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.13%	94.00%
CHEMBL2535	P11166	Glucose transporter	86.47%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.49%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.62%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.28%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.49%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.33%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.95%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	81.88%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.60%	93.99%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.41%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.22%	91.07%

Plants that contains it

• Erythrina addisoniae

Cross-Links

• PubChem: 52325746
• LOTUS: LTS0025102
• wikiData: Q105302399