(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'S,4R)-

ChemSpider ID: 137941
Molecular Formula: C₃₀H₂₆O₁₁
Monoisotopic mass: 562.147522 Da
Systematic name

(2R,2'R,3R,3'S,4R)-2'-(3,4-Dihydroxyphenyl)-2-(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol
SMILES and InChIs

SMILES:

Oc1ccc(cc1)[C@H]6Oc2cc(O)cc(O)c2[C@H](c5c(O)cc(O)c4c5O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)[C@H]6O Copied

Std. InChI:

InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)29-27(39)26(24-20(36)8-15(32)9-23(24)40-29)25-21(37)11-18(34)16-10-22(38)28(41-30(16)25)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26+,27+,28+,29+/m0/s1 Copied

Std. InChIKey:

KUODBSWFMJMVJV-UKWJTHFESA-N 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:	2.271	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	2.27	ACD/LogD (pH 7.4):	2.27
ACD/BCF (pH 5.5):	31.32	ACD/BCF (pH 7.4):	30.93
ACD/KOC (pH 5.5):	409.25	ACD/KOC (pH 7.4):	404.14
#H bond acceptors:	11	#H bond donors:	9
#Freely Rotating Bonds:	12	Polar Surface Area:	200.53 Å²
Index of Refraction:	1.784	Molar Refractivity:	143.497 cm³
Molar Volume:	340.712 cm³	Polarizability:	56.887 10^-24cm³
Surface Tension:	96.4010009765625 dyne/cm	Density:	1.651 g/cm³
Flash Point:	511.548 °C	Enthalpy of Vaporization:	140.508 kJ/mol
Boiling Point:	922.233 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Publication or Magazine Article	Web-based Article (blog or commentary)
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Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.98
Other Enzymes	HIVPR, HIV protease	1hpx	0.79
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.71
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.09
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.02
Kinases	TK, thymidine kinase	1kim	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	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
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	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

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(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'S,4R)-

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Names and Identifiers

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Properties

Spectra

CIFs

Data Sources

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Pharmacological Links

SimBioSys LASSO

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(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'S,4R)-

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