{3-[6-(4-Hydroxy-2,6-dimethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-1,3,3a,4,6,6a,7,10,10a,11,11a,11b-dodecahydro-2H-naphtho[2,3-e]isoindol-2-yl]phenyl}boronic acid

ChemSpider ID: 3335693
Molecular Formula: C₄₂H₃₆BNO₉
Average mass: 709.547485 Da
Monoisotopic mass: 709.248291 Da
Systematic name

{3-[6-(4-Hydroxy-2,6-dimethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-1,3,3a,4,6,6a,7,10,10a,11,11a,11b-dodecahydro-2H-naphtho[2,3-e]isoindol-2-yl]phenyl}boronic acid
SMILES and InChIs

SMILES:

O=C3C(\c1ccccc1)=C/C(=O)C8(c2ccccc2)C3CC6C(=C/CC5C(=O)N(c4cccc(B(O)O)c4)C(=O)C56)\C8c7c(OC)cc(O)cc7OC Copied

Std. InChI:

InChI=1S/C42H36BNO9/c1-52-33-19-27(45)20-34(53-2)37(33)38-28-16-17-29-36(41(49)44(40(29)48)26-15-9-14-25(18-26)43(50)51)31(28)21-32-39(47)30(23-10-5-3-6-11-23)22-35(46)42(32,38)24-12-7-4-8-13-24/h3-16,18-20,22,29,31-32,36,38,45,50-51H,17,21H2,1-2H3 Copied

Std. InChIKey:

QCJQMHDJDUVWAR-UHFFFAOYSA-N Copied
Cite this record
CSID:3335693, http://www.chemspider.com/Chemical-Structure.3335693.html (accessed 19:59, May 23, 2013) Copied

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

ACD/LogP:	10.7	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	10.70	ACD/LogD (pH 7.4):	10.48
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	10000000.00	ACD/KOC (pH 7.4):	9583823.00
#H bond acceptors:	10	#H bond donors:	3
#Freely Rotating Bonds:	10	Polar Surface Area:	150.67 Å²
Index of Refraction:	1.708	Molar Refractivity:	191.214 cm³
Molar Volume:	490.469 cm³	Polarizability:	75.803 10^-24cm³
Surface Tension:	75.963996887207 dyne/cm	Density:	1.447 g/cm³
Flash Point:	524.947 °C	Enthalpy of Vaporization:	143.976 kJ/mol
Boiling Point:	944.388 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	AChE, acetylcholinesterase	1eve	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
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
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	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
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.01
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
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	TK, thymidine kinase	1kim	0.00

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{3-[6-(4-Hydroxy-2,6-dimethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-1,3,3a,4,6,6a,7,10,10a,11,11a,11b-dodecahydro-2H-naphtho[2,3-e]isoindol-2-yl]phenyl}boronic acid

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{3-[6-(4-Hydroxy-2,6-dimethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-1,3,3a,4,6,6a,7,10,10a,11,11a,11b-dodecahydro-2H-naphtho[2,3-e]isoindol-2-yl]phenyl}boronic acid

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