Package name: 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Package ID: 771
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:46
Modified at 2016-09-03 23:05:46

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 23:05:47 | Modified at 2016-09-03 23:05:47 | [download zip]
Type Description Hash (SHA1)
Topology AGI.itp 53bd01507db1146c55ea5e61861716e6caced7e9
Structure AGI.pdb 7590dfd06df636dd4925c447a3d0f227a89a34f0

Compound details
Ligand code AGI
Molecule identifier 3356DDCB5478A7CE
Displayed name 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Canonical IUPAC name 2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one
Formula C15H10O5
Molecular weight 270.24
Charge 0
Number of atoms 30
SMILES OC3=CC=C(C2=CC(=O)C1=C(O)C=C(O)C=C1O2)C=C3
PubChem CID 5280443
CAS RN 520-36-5
Other names 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one • 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone • 5,7-dihydroxy-2-(4-hydroxyphenyl)chromone • 461015-54-3 • 520-36-5 • Flavone, 4prime,5,7-trihydroxy- • NSC83244 • Spigenin • NCGC00015049-01 • KBio3_002887 • BSPBio_003384 • CAS-520-36-5 • NCGC00015049-02 • EU-0100065 • HSCI1_000221 • Lopac-A-3145 • AIDS-001401 • BiomolKI2_000082 • Bio1_001354 • Spectrum2_000428 • Spectrum3_001882 • ST056301 • SPBio_000416 • SDCCGMLS-0066379.P001 • ND-9076 • 10798_FLUKA • Prestwick2_000414 • ghl.PD_Mitscher_leg0.1194 • CHEBI:18388 • nchembio790-comp26 • SPECTRUM200846 • Biochem Biophys Res Comm 212: 767 (1997) • KBioGR_002565 • 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one • ZINC00004495 • Prestwick3_000414 • Prestwick_719 • BPBio1_000406 • ACon1_002450 • BiomolKI_000078 • Bio1_000865 • APIGENIN • Oprea1_622293 • 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one • IDI1_000798 • Lopac0_000065 • 4′,5,7-Trihydroxyflavone • A3145_SIGMA • DivK1c_000798 • NCI60_041830 • Prestwick1_000414 • NINDS_000798 • 4′,5,7-Trihydroxyflavone • NCGC00025057-04 • NCGC00025057-02 • SPBio_002307 • NCGC00025057-08 • Bio1_000376 • Spectrum4_001999 • MEGxp0_000176 • AIDS001401 • SMP2_000338 • NCGC00025057-05 • KBio1_000798 • Tocris-1227 • NCGC00025057-09 • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)- • NCGC00025057-01 • Apigenine • K00045 • 4prime,5,7-Trihydroxyflavone • 5,7,4prime-Trihydroxyflavone • C01477 • Apigenin; 4prime,5,7-Trihydroxyflavone • Versulin • BSPBio_000368 • Prestwick0_000414 • 2-(p-Hydroxyphenyl)-5,7-dihydroxychromone • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)- (9CI) • 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone • 5-18-04-00574 (Beilstein Handbook Reference) • BRN 0262620 • CCRIS 3789 • EINECS 208-292-3 • NSC 83244 • Pelargidenon 1449 • UCCF 031 • Apigenol • C.I. Natural Yellow 1 • Chamomile

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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