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Troxerutin

ChemSpider ID: 4514456
Molecular Formula: C₃₃H₄₂O₁₉
Average mass: 742.675171 Da
Monoisotopic mass: 742.232056 Da
Systematic name

2-[3,4-Bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside
SMILES and InChIs

SMILES:

O=C3C(\OC1OC(C(O)C(O)C1O)COC2OC(C)C(O)C(O)C2O)=C(/Oc4cc(OCCO)cc(O)c34)c5ccc(OCCO)c(OCCO)c5 Copied

Std. InChI:

InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3 Copied

Std. InChIKey:

IYVFNTXFRYQLRP-UHFFFAOYSA-N Copied
Cite this record
CSID:4514456, http://www.chemspider.com/Chemical-Structure.4514456.html (accessed 22:33, May 22, 2013) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2-[3,4-Bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside

4H-1-benzopyran-4-one, 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxyhexopyranosyl)hexopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-

Troxerutin

12041-99-5 [RN]

230-389-4 [EINECS]

27321-15-9 [RN]

29702-52-1 [RN]

3',4',7-Tris(hydroxyethyl)rutin

3,5-DIHYDROXY-3',4',7-TRIS-(2-HYDROXYETHOXY)FLAVONE-3-RUTINOSIDE

37396-63-7 [RN]

More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

BRN 4778232 [DBID]

CCRIS 1798 [DBID]

Z 6000 [DBID]

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

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

ACD/LogP:	-1.897	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	-2.04	ACD/LogD (pH 7.4):	-3.38
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.60	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	19	#H bond donors:	10
#Freely Rotating Bonds:	25	Polar Surface Area:	293.21 Å²
Index of Refraction:	1.69	Molar Refractivity:	171.184 cm³
Molar Volume:	447.922 cm³	Polarizability:	67.863 10^-24cm³
Surface Tension:	100.818000793457 dyne/cm	Density:	1.658 g/cm³
Flash Point:	332.007 °C	Enthalpy of Vaporization:	162.361 kJ/mol
Boiling Point:	1058.406 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Category	Target	PDB Code	LASSO Score
Metalloenzymes	ADA, adenosine deaminase	1stw	0.24
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.15
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	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
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	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

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Troxerutin

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Troxerutin

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