Kazinol E

Details

• Internal ID: 7cb062f0-dea0-4757-896e-426bf25a16c5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 2-prenylated flavans
• IUPAC Name: 5-[(2S)-7-hydroxy-6-(2-methylbut-3-en-2-yl)-3,4-dihydro-2H-chromen-2-yl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol
• SMILES (Canonical): CC(=CCC1=C(C(=C(C=C1C2CCC3=CC(=C(C=C3O2)O)C(C)(C)C=C)O)O)CC=C(C)C)C
• SMILES (Isomeric): CC(=CCC1=C(C(=C(C=C1[C@@H]2CCC3=CC(=C(C=C3O2)O)C(C)(C)C=C)O)O)CC=C(C)C)C
• InChI: InChI=1S/C30H38O4/c1-8-30(6,7)24-15-20-11-14-27(34-28(20)17-25(24)31)23-16-26(32)29(33)22(13-10-19(4)5)21(23)12-9-18(2)3/h8-10,15-17,27,31-33H,1,11-14H2,2-7H3/t27-/m0/s1
• InChI Key: RPBKTSQYNACKIG-MHZLTWQESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₄
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.27700969 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 8.50

Synonyms

• 104494-34-0
• DTXSID00909004
• CHEBI:186800
• LMPK12020237
• 5-[(2S)-7-hydroxy-6-(2-methylbut-3-en-2-yl)-3,4-dihydro-2H-chromen-2-yl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol
• 5-[(2S)-6-(1,1-dimethylallyl)-7-hydroxy-chroman-2-yl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol
• 5-[7-Hydroxy-6-(2-methylbut-3-en-2-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4-bis(3-methylbut-2-en-1-yl)benzene-1,2-diol

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	99.65%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.12%	92.94%
CHEMBL2581	P07339	Cathepsin D	90.85%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.51%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	90.46%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.94%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.86%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.69%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.07%	96.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.38%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.63%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.38%	85.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.59%	90.24%
CHEMBL1951	P21397	Monoamine oxidase A	83.29%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.04%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.20%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.75%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.48%	97.09%
CHEMBL1977	P11473	Vitamin D receptor	80.76%	99.43%

Plants that contains it

• Broussonetia papyrifera

Cross-Links

• PubChem: 480870
• LOTUS: LTS0221680
• wikiData: Q82878533