Mallotojaponol

Details

• Internal ID: c471a5fb-e48b-46a4-a8c6-ea041db72b6b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 1-[3-[[3-acetyl-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
• SMILES (Canonical): CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)CC(C(C)(C)O)O)O)O)C(=O)C)O
• SMILES (Isomeric): CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)CC(C(C)(C)O)O)O)O)C(=O)C)O
• InChI: InChI=1S/C24H30O10/c1-9-18(28)16(10(2)25)22(32)14(23(9)34-6)7-12-19(29)13(8-15(27)24(4,5)33)21(31)17(11(3)26)20(12)30/h15,27-33H,7-8H2,1-6H3
• InChI Key: CJYWXYKMJMRSBY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₁₀
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.18389715 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 2.40

Synonyms

• 131836-01-6
• CHEMBL465317
• DTXSID80927362
• 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl]ethanone
• 1-{3-[(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl}ethan-1-one
• Ethanone, 1-(3-((3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl)5-(2,3-dihydroxy-3-methylbutyl)-2,4,6-trihydroxyphenyl)-

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
CHEMBL2581	P07339	Cathepsin D	93.48%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.15%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.09%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.39%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.37%	96.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.29%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	86.35%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.10%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.82%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.16%	90.93%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.63%	98.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.86%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.78%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.25%	99.15%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	81.06%	95.39%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.79%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.32%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.01%	94.33%

Plants that contains it

• Mallotus japonicus

Cross-Links

• PubChem: 181427
• LOTUS: LTS0205970
• wikiData: Q82901989