Tephrowatsin B

Details

• Internal ID: 00169f51-be9c-4d17-9158-96dd8aa4d2df
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: (2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2H-chromene
• SMILES (Canonical): CC(=CCC1=C(C=C(C2=C1OC(C=C2)C3=CC=CC=C3)OC)OC)C
• SMILES (Isomeric): CC(=CCC1=C(C=C(C2=C1O[C@@H](C=C2)C3=CC=CC=C3)OC)OC)C
• InChI: InChI=1S/C22H24O3/c1-15(2)10-11-17-20(23-3)14-21(24-4)18-12-13-19(25-22(17)18)16-8-6-5-7-9-16/h5-10,12-14,19H,11H2,1-4H3/t19-/m0/s1
• InChI Key: GTWNOIJIMUFLGQ-IBGZPJMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₃
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.17254462 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 5.80

Synonyms

• CHEBI:187526
• LMPK12020283
• (2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2H-chromene

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	97.58%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.42%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.70%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	89.26%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.70%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.99%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.75%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.42%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	81.25%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.78%	95.50%

Plants that contains it

• Carthamus tinctorius
• Tephrosia major
• Tephrosia tepicana
• Tephrosia watsoniana

Cross-Links

• PubChem: 44257205
• LOTUS: LTS0052867
• wikiData: Q104919702