5'-Methoxycastavinol

Details

• Internal ID: 0b225859-886f-4c71-8f45-dc68cd1f39c0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Epigallocatechins
• IUPAC Name: 1-[3,5-dihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-11-methyl-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]ethanone
• SMILES (Canonical): CC(=O)C1(C2C(C(O1)(OC3=CC(=CC(=C23)O)O)C4=CC(=C(C(=C4)OC)O)OC)OC5C(C(C(C(O5)CO)O)O)O)C
• SMILES (Isomeric): CC(=O)C1(C2C(C(O1)(OC3=CC(=CC(=C23)O)O)C4=CC(=C(C(=C4)OC)O)OC)OC5C(C(C(C(O5)CO)O)O)O)C
• InChI: InChI=1S/C27H32O14/c1-10(29)26(2)19-18-13(31)7-12(30)8-14(18)40-27(41-26,11-5-15(36-3)20(32)16(6-11)37-4)24(19)39-25-23(35)22(34)21(33)17(9-28)38-25/h5-8,17,19,21-25,28,30-35H,9H2,1-4H3
• InChI Key: DHJQGIFMZKHMDS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₁₄
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.17920569 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -0.60

Synonyms

There are no found synonyms.

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	99.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.34%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.82%	86.33%
CHEMBL4208	P20618	Proteasome component C5	90.55%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.11%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.09%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.78%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.72%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.04%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.85%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.76%	94.45%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	81.67%	97.88%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.84%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.25%	91.07%
CHEMBL3194	P02766	Transthyretin	80.19%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.14%	95.56%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 131750913
• LOTUS: LTS0101043
• wikiData: Q104980226