Package name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Package ID: 1807
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:06
Modified at 2016-09-03 23:08:06

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:08:06 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LU2.itp 0f90052f4d4f28471dd0d94791166da31b295264
Structure LU2.pdb bd6c57ac96efaafba37490cfda6a85adaa0b11c8

Compound details
Ligand code LU2
Molecule identifier 333F3D9D7F9A78F6
Displayed name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Canonical IUPAC name 2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one
Formula C15H10O6
Molecular weight 286.24
Charge 0
Number of atoms 31
SMILES OC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(O)C=C3)O)O
PubChem CID 5280445
CAS RN 491-70-3
Other names 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone • 491-70-3 • NCGC00016467-01 • Prestwick2_000870 • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one • CHEBI:15864 • Prestwick1_000870 • Prestwick_122 • ZINC00008613 • 3′,4′,5,7-Tetrahydroxyflavone • 62696_FLUKA • AIDS-001406 • AIDS001406 • ACon1_000223 • SMP2_000042 • 4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- • Prestwick0_000870 • S00110 • L9283_SIGMA • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- • 3prime,4prime,5,7-Tetrahydroxyflavone • 5,7,3prime,4prime-Tetrahydroxyflavone • C01514 • Luteolin • 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- (9CI) • 5-18-05-00296 (Beilstein Handbook Reference) • BRN 0292084 • C.I. 75590 • C.I. Natural Yellow 2 • CCRIS 3790 • Cyanidenon 1470 • Digitoflavone • EINECS 207-741-0 • FLAVONE, 3prime,4prime,5,7-TETRAHYDROXY- • Flacitran • Luteoline • Luteolol • Weld Lake • Yama kariyasu • BPBio1_001011 • NCGC00142375-01 • MLS000697655 • SMR000326896 • SPBio_002840 • NCGC00142375-02 • Prestwick3_000870 • Lopac0_000660 • CAS-491-70-3 • MEGxp0_000143 • 3′,4′,5,7-Tetrahydroxyflavone • Oprea1_849964 • BSPBio_000919 • NCGC00016467-02 • TNP00073 • ST024703

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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