Chushizisin I

Details

• Internal ID: 4de5f559-b5b0-46e5-a1fe-13550cf34481
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 4-[(3S,3aR,6S,6aR)-6-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol
• SMILES (Canonical): COC1=CC(=CC2=C1OC(C2CO)C3=CC=C(C=C3)O)C4C5COC(C5CO4)C6=CC=C(C=C6)O
• SMILES (Isomeric): COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC=C(C=C3)O)[C@@H]4[C@H]5CO[C@@H]([C@H]5CO4)C6=CC=C(C=C6)O
• InChI: InChI=1S/C28H28O7/c1-32-24-11-17(10-20-21(12-29)27(35-28(20)24)16-4-8-19(31)9-5-16)26-23-14-33-25(22(23)13-34-26)15-2-6-18(30)7-3-15/h2-11,21-23,25-27,29-31H,12-14H2,1H3/t21-,22-,23-,25+,26+,27+/m0/s1
• InChI Key: RTNCSBDPDVORAW-GGCVXMFDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₈O₇
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.18350323 g/mol
• Topological Polar Surface Area (TPSA): 97.60 Ų
• XlogP: 3.00

Synonyms

• CHEMBL560168

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.27%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.33%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.56%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.09%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.41%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.69%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.29%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.20%	89.62%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.14%	89.44%
CHEMBL2581	P07339	Cathepsin D	86.11%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.09%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.11%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.92%	93.10%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.38%	86.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.04%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.89%	94.45%
CHEMBL2535	P11166	Glucose transporter	80.67%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.61%	92.62%

Plants that contains it

• Broussonetia papyrifera

Cross-Links

• PubChem: 42639663
• LOTUS: LTS0239142
• wikiData: Q105245275