hematein - PubChem Public Chemical Database

hematein - Compound Summary (CID 10138)

structure

Table of Contents

Drug and Chemical Information

Safety and Toxicology

Substance Information

Category

Exports

Drug and Chemical Information: (Total:1)

hematein

Safety and Toxicology

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature

Literature

Literature Keyword Mining Tool

BioActivity Results:

Tested in BioAssays: All: 46 Active: 8 Inactive: 32
BioActivity Summary: This Compound

with Similar Compounds

AID: 1468 Source: NCGC
qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization

AID: 1463 Source: NCGC
Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization

AID: 1460 Source: NCGC
qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding

AID: 927 Source: NCGC
qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a

more ...

Properties Computed from Structure:

Molecular Weight	300.26288 [g/mol]
Molecular Formula	C₁₆H₁₂O₆
XLogP3-AA	-0.2
H-Bond Donor	4
H-Bond Acceptor	6
Rotatable Bond Count	0
Tautomer Count	181
Exact Mass	300.063388
MonoIsotopic Mass	300.063388
Topological Polar Surface Area	107
Heavy Atom Count	22
Formal Charge	0
Complexity	645
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	1
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: 3,4,6a,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-9-one
Canonical SMILES: C1C2=CC(=O)C(=CC2=C3C1(COC4=C3C=CC(=C4O)O)O)O
InChI: InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,
21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2

InChIKey: HLUCICHZHWJHLL-UHFFFAOYSA-N

Compound Information:

CID 10138

Create Date: 2005-03-26

Related Compounds:

Same, Connectivity: 3 Links
Same, Any Tautomers: 6 Links

Similar Compounds: 10 Links

Similar Conformers: 9 Links View Conformers