Spiro[benzofuran-2(3H),1'-[2,5]cyclohexadiene]-2'-carboxylic acid, 5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-[[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-(methoxycarbonyl)-2-cyclohexen-1-yl]oxy]-, methyl ester, (1'S)-rel-(+)-

Details

• Internal ID: 30aad6eb-39fb-413b-b36e-98556ea2085c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Shikimic acids and derivatves
• IUPAC Name: methyl (2S)-5,7-dichloro-5'-methoxy-6-methyl-3,3'-dioxo-4-[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-methoxycarbonylcyclohex-2-en-1-yl]oxyspiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
• InChI: InChI=1S/C25H22Cl2O12/c1-8-15(26)20(38-19-10(23(33)36-3)7-12(29)17(30)18(19)31)14-21(16(8)27)39-25(22(14)32)11(24(34)37-4)5-9(28)6-13(25)35-2/h5-7,12,17-19,29-31H,1-4H3/t12-,17-,18+,19-,25+/m1/s1
• InChI Key: LNGFWDFUPRZMJI-VEHFIHCQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₂Cl₂O₁₂
• Molecular Weight: 585.30 g/mol
• Exact Mass: 584.0488315 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 0.70

Synonyms

• 196615-89-1
• Sch-202596
• Spiro[benzofuran-2(3H),1'-[2,5]cyclohexadiene]-2'-carboxylic acid, 5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-[[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-(methoxycarbonyl)-2-cyclohexen-1-yl]oxy]-, methyl ester, (1'S)-rel-(+)-
• SCH-202,596
• methyl (2S)-5,7-dichloro-5'-methoxy-6-methyl-3,3'-dioxo-4-[[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-methoxycarbonyl-1-cyclohex-2-enyl]oxy]spiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
• 8Q8NDZ467M
• GTPL6128
• DTXSID401032022
• AKOS040749440
• Q21098848
• methyl (2S)-5,7-dichloro-5'-methoxy-6-methyl-3,3'-dioxo-4-[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-methoxycarbonylcyclohex-2-en-1-yl]oxyspiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
• rel-(+)-Methyl (1'S)-5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-[[(1R,4R,5R,6S)-4,5,6-trihydroxy-2-(methoxycarbonyl)-2-cyclohexen-1-yl]oxy]spiro[benzofuran-2(3H),1'-[2,5]cyclohexadiene]-2'-carboxylate
• Spiro[benzofuran-2(3H),1'-[2,5]cyclohexadiene]-2'-carboxylic acid, 5,7-dichloro-6'-methoxy-6-methyl-3,4'-dioxo-4-[[4,5,6-trihydroxy-2-(methoxycarbonyl)-2-cyclohexen-1-yl]oxy]-, methyl ester, [1alpha(S*),4beta,5beta,6alpha]-(+)-

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	98.53%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.32%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.58%	96.77%
CHEMBL4208	P20618	Proteasome component C5	86.82%	90.00%
CHEMBL1871	P10275	Androgen Receptor	86.24%	96.43%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.87%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	85.60%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.83%	81.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.46%	91.07%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.45%	86.92%
CHEMBL2581	P07339	Cathepsin D	83.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.53%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.30%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.29%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.17%	85.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.39%	96.90%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.20%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11758032
• LOTUS: LTS0201744
• wikiData: Q21098848