Silyhermin B

Details

• Internal ID: 103c74bd-ae72-4c06-94e6-cc449b573314
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2S)-5,7-dihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4CC(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
• InChI: InChI=1S/C25H22O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-8,15,20,24,26-29,31H,9-10H2,1H3/t15-,20+,24+/m1/s1
• InChI Key: AQRHXQBZDLTXPO-VNOPPTIDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₂O₉
• Molecular Weight: 466.40 g/mol
• Exact Mass: 466.12638228 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 2.60

Synonyms

• YI80R3JQ90
• UNII-YI80R3JQ90
• 96238-88-9
• (2R)-2-((2S,3R)-3-(Hydroxymethyl)-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-2,3-dihydro-1-benzofuran-5-yl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one
• CHEMBL4076646
• DTXSID80858703

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	99.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.93%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.90%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.59%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.15%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.34%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.17%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.42%	99.17%
CHEMBL4208	P20618	Proteasome component C5	88.52%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.12%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.18%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.51%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.90%	86.92%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.88%	96.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.21%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.03%	97.14%
CHEMBL2535	P11166	Glucose transporter	83.98%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.85%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.36%	94.00%

Plants that contains it

• Silybum marianum

Cross-Links

• PubChem: 121232947
• LOTUS: LTS0068654
• wikiData: Q81977799