Sophonorol E

Details

• Internal ID: 9555cc86-ec80-42c3-b460-19a0ca1abd99
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 8-prenylated isoflavanones
• IUPAC Name: (3S)-3-[2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one
• SMILES (Canonical): CC(=CCC1=C(C=CC(=C1OC)C2(COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)OC)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC(=C1OC)[C@@]2(COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)OC)C
• InChI: InChI=1S/C27H32O7/c1-15(2)7-9-17-20(28)13-21(29)23-25(17)34-14-27(31,26(23)30)19-11-12-22(32-5)18(24(19)33-6)10-8-16(3)4/h7-8,11-13,28-29,31H,9-10,14H2,1-6H3/t27-/m1/s1
• InChI Key: OSGRVFMXDBIYIM-HHHXNRCGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₇
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.21480336 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 5.90

Synonyms

• Sophoronol E
• CHEMBL557704

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	99.28%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.81%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	96.06%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.28%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.34%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.29%	94.00%
CHEMBL4208	P20618	Proteasome component C5	89.93%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.95%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.32%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.45%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.98%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.35%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.73%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.90%	92.62%
CHEMBL2535	P11166	Glucose transporter	80.46%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.16%	95.89%

Plants that contains it

• Sophora mollis

Cross-Links

• PubChem: 44233935
• NPASS: NPC100134
• ChEMBL: CHEMBL557704
• LOTUS: LTS0216251
• wikiData: Q105198882