7-[(2S)-2-hydroxy-3-methyl-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutoxy]-6-methoxychromen-2-one

Details

• Internal ID: 5a97570a-38b5-4e8d-88c6-ae619fc97966
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[(2S)-2-hydroxy-3-methyl-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybutoxy]-6-methoxychromen-2-one
• SMILES (Canonical): CC(C)(C(COC1=C(C=C2C=CC(=O)OC2=C1)OC)O)OC3CC(C(C(C3O)O)O)CO
• SMILES (Isomeric): CC(C)([C@H](COC1=C(C=C2C=CC(=O)OC2=C1)OC)O)O[C@@H]3C[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO
• InChI: InChI=1S/C22H30O10/c1-22(2,32-16-7-12(9-23)19(26)21(28)20(16)27)17(24)10-30-15-8-13-11(6-14(15)29-3)4-5-18(25)31-13/h4-6,8,12,16-17,19-21,23-24,26-28H,7,9-10H2,1-3H3/t12-,16-,17+,19-,20+,21+/m1/s1
• InChI Key: BXQIRPQXRCYVGI-XUKBXGGMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₁₀
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.18389715 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 0.20

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	97.36%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	97.26%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.63%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.69%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.84%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.32%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.88%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.82%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.98%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.64%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.20%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.58%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.41%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.20%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.72%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.46%	89.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.16%	86.92%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.69%	94.03%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.38%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.95%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.91%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.74%	94.45%
CHEMBL4208	P20618	Proteasome component C5	80.41%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.05%	97.21%

Plants that contains it

• Haplophyllum obtusifolium

Cross-Links

• PubChem: 162948647
• LOTUS: LTS0131564
• wikiData: Q104948184