Sophoranone

Details

• Internal ID: eedb8b85-9a15-48b0-9f0d-9da60326411d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
• IUPAC Name: (2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C
• SMILES (Isomeric): CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C
• InChI: InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1
• InChI Key: IORSRBKNYXPSDO-NDEPHWFRSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₄
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.26135963 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 8.00

Synonyms

• 23057-55-8
• (-)-Sophoranone
• CHEBI:9199
• (2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• [S,(-)]-2,3-DIHYDRO-7-HYDROXY-2-[4-HYDROXY-3,5-BIS(3-METHYL-2-BUTENYL)PHENYL]-8-(3-METHYL-2-BUTENYL)-4H-1-BENZOPYRAN-4-ONE
• SCHEMBL3064706
• CHEMBL3314594
• DTXSID60331625
• LMPK12140034
• AKOS040760716
• C08719
• Q27108307
• (2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one

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
CHEMBL1951	P21397	Monoamine oxidase A	99.70%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.41%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.36%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.86%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.09%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.28%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.71%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.81%	89.34%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.94%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.90%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.62%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.03%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.77%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.85%	93.40%
CHEMBL4208	P20618	Proteasome component C5	81.75%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.74%	96.12%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.69%	96.95%

Plants that contains it

• Millettia pulchra
• Persicaria decipiens
• Sophora tonkinensis

Cross-Links

• PubChem: 441767
• NPASS: NPC236766
• ChEMBL: CHEMBL3314594
• LOTUS: LTS0191150
• wikiData: Q27108307