(3-{6-[4-(Benzyloxy)-2-hydroxyphenyl]-8-methyl-1,3,7,10-tetraoxo-1,3,3a,4,6,7,10,11,11a,11b-decahydro-2H-naphtho[2,3-e]isoindol-2-yl}phenyl)boronic acid

ChemSpider ID: 3357002
Molecular Formula: C₃₆H₃₀BNO₈
Average mass: 615.436279 Da
Monoisotopic mass: 615.206421 Da
Systematic name

(3-{6-[4-(Benzyloxy)-2-hydroxyphenyl]-8-methyl-1,3,7,10-tetraoxo-1,3,3a,4,6,7,10,11,11a,11b-decahydro-2H-naphtho[2,3-e]isoindol-2-yl}phenyl)boronic acid
SMILES and InChIs

SMILES:

O=C3N(C(=O)C4C/C=C2/C(C=1C(=O)/C(=C\C(=O)C=1CC2C34)C)c6ccc(OCc5ccccc5)cc6O)c7cccc(B(O)O)c7 Copied

Std. InChI:

InChI=1S/C36H30BNO8/c1-19-14-29(39)28-17-27-24(12-13-26-32(27)36(43)38(35(26)42)22-9-5-8-21(15-22)37(44)45)31(33(28)34(19)41)25-11-10-23(16-30(25)40)46-18-20-6-3-2-4-7-20/h2-12,14-16,26-27,31-32,40,44-45H,13,17-18H2,1H3 Copied

Std. InChIKey:

ZXLLEUMKEBGEAN-UHFFFAOYSA-N Copied
Cite this record
CSID:3357002, http://www.chemspider.com/Chemical-Structure.3357002.html (accessed 23:12, Jun 18, 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:	5.498	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	5.50	ACD/LogD (pH 7.4):	5.28
ACD/BCF (pH 5.5):	8815.81	ACD/BCF (pH 7.4):	5397.30
ACD/KOC (pH 5.5):	23153.74	ACD/KOC (pH 7.4):	14175.41
#H bond acceptors:	9	#H bond donors:	3
#Freely Rotating Bonds:	9	Polar Surface Area:	141.44 Å²
Index of Refraction:	1.712	Molar Refractivity:	164.235 cm³
Molar Volume:	419.201 cm³	Polarizability:	65.108 10^-24cm³
Surface Tension:	76.9280014038086 dyne/cm	Density:	1.468 g/cm³
Flash Point:	494.39 °C	Enthalpy of Vaporization:	136.117 kJ/mol
Boiling Point:	893.862 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.06
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
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
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
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	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

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(3-{6-[4-(Benzyloxy)-2-hydroxyphenyl]-8-methyl-1,3,7,10-tetraoxo-1,3,3a,4,6,7,10,11,11a,11b-decahydro-2H-naphtho[2,3-e]isoindol-2-yl}phenyl)boronic acid

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(3-{6-[4-(Benzyloxy)-2-hydroxyphenyl]-8-methyl-1,3,7,10-tetraoxo-1,3,3a,4,6,7,10,11,11a,11b-decahydro-2H-naphtho[2,3-e]isoindol-2-yl}phenyl)boronic acid

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