(6-((6-Deoxyhexopyranosyl)oxy)-2-(hexopyranosyloxy)-1b,5a,6,6a-tetrahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-1a(2H)-yl)methyl 3-(4-hydroxyphenyl)acrylate

ChemSpider ID: 4868184
Molecular Formula: C₃₀H₃₈O₁₆
Average mass: 654.613098 Da
Monoisotopic mass: 654.216003 Da
Systematic name

{6-[(6-Deoxyhexopyranosyl)oxy]-2-(hexopyranosyloxy)-1b,5a,6,6a-tetrahydrooxireno[4,5]cyclopenta[1,2-c]pyran-1a(2H)-yl}methyl (2E)-3-(4-hydroxyphenyl)acrylate
SMILES and InChIs

SMILES:

O=C(OCC41OC1C(OC2OC(C)C(O)C(O)C2O)C5/C=C\OC(OC3OC(C(O)C(O)C3O)CO)C45)\C=C\c6ccc(O)cc6 Copied

Std. InChI:

InChI=1S/C30H38O16/c1-12-19(34)21(36)23(38)28(42-12)44-25-15-8-9-40-27(45-29-24(39)22(37)20(35)16(10-31)43-29)18(15)30(26(25)46-30)11-41-17(33)7-4-13-2-5-14(32)6-3-13/h2-9,12,15-16,18-29,31-32,34-39H,10-11H2,1H3/b7-4+ Copied

Std. InChIKey:

RLSWHCDMMMGSAZ-QPJJXVBHSA-N Copied
Cite this record
CSID:4868184, http://www.chemspider.com/Chemical-Structure.4868184.html (accessed 07:05, Jun 20, 2013) Copied

Names and Identifiers

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

ACD/LogP:	-2.884	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	-2.88	ACD/LogD (pH 7.4):	-2.89
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	16	#H bond donors:	8
#Freely Rotating Bonds:	18	Polar Surface Area:	246.82 Å²
Index of Refraction:	1.685	Molar Refractivity:	151.757 cm³
Molar Volume:	399.203 cm³	Polarizability:	60.161 10^-24cm³
Surface Tension:	93.3000030517578 dyne/cm	Density:	1.64 g/cm³
Flash Point:	297.978 °C	Enthalpy of Vaporization:	140.489 kJ/mol
Boiling Point:	922.108 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.15
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
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
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	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
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Trypsin	1bju	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	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
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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(6-((6-Deoxyhexopyranosyl)oxy)-2-(hexopyranosyloxy)-1b,5a,6,6a-tetrahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-1a(2H)-yl)methyl 3-(4-hydroxyphenyl)acrylate

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(6-((6-Deoxyhexopyranosyl)oxy)-2-(hexopyranosyloxy)-1b,5a,6,6a-tetrahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-1a(2H)-yl)methyl 3-(4-hydroxyphenyl)acrylate

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