2D

3D

Save

Zoom
- 0 of 5 defined stereocentres

1,3,6-Tris-O-(3,4,5-trihydroxybenzoyl)hexopyranose

ChemSpider ID: 219294
Molecular Formula: C₂₇H₂₄O₁₈
Average mass: 636.468689 Da
Monoisotopic mass: 636.096252 Da
Systematic name

1,3,6-Tris-O-(3,4,5-trihydroxybenzoyl)hexopyranose
SMILES and InChIs

SMILES:

O=C(OC2OC(C(O)C(OC(=O)c1cc(O)c(O)c(O)c1)C2O)COC(=O)c3cc(O)c(O)c(O)c3)c4cc(O)c(O)c(O)c4 Copied

Std. InChI:

InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2 Copied

Std. InChIKey:

RNKMOGIPOMVCHO-UHFFFAOYSA-N Copied
Cite this record
CSID:219294, http://www.chemspider.com/Chemical-Structure.219294.html (accessed 08:36, Jun 20, 2013) Copied

Names and Identifiers

ChemSpider Searches

Data supplied by datasources and users.

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  218 °C (Decomposes) Alfa Aesar 36410, A17022
- Experimental Flash Point:
  
  199 °C Alfa Aesar 36410
- Experimental Solubility:
  
  Soluble in water, warm glycerol, alcohol, acetone Alfa Aesar 36410

Miscellaneous

Safety:

CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar 36410

WARNING: Irritates skin and eyes Alfa Aesar 36410, A17022

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.159	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	1.16	ACD/LogD (pH 7.4):	1.13
ACD/BCF (pH 5.5):	4.47	ACD/BCF (pH 7.4):	4.23
ACD/KOC (pH 5.5):	101.52	ACD/KOC (pH 7.4):	96.16
#H bond acceptors:	18	#H bond donors:	11
#Freely Rotating Bonds:	21	Polar Surface Area:	310.66 Å²
Index of Refraction:	1.823	Molar Refractivity:	139.842 cm³
Molar Volume:	320.394 cm³	Polarizability:	55.438 10^-24cm³
Surface Tension:	160.358993530273 dyne/cm	Density:	1.987 g/cm³
Flash Point:	362.986 °C	Enthalpy of Vaporization:	169.897 kJ/mol
Boiling Point:	1103.594 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.98
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.04
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	Trypsin	1bju	0.00

Want to comment
on this record?

1,3,6-Tris-O-(3,4,5-trihydroxybenzoyl)hexopyranose

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Chemical Vendors

Data Sources

Patents

Pharmacological Links

SimBioSys LASSO

Want to commenton this record?

1,3,6-Tris-O-(3,4,5-trihydroxybenzoyl)hexopyranose

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?