Quercetin 3-O-(6"-O-malonyl)-beta-glucoside

  • GreenMolBD CID : 135
  • Molecular Formula : C24H22O15
  • Molecular Weight : 550.425
  • Exact Molecular Mass : 550.096
  • InChI : InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14?,18-,20+,21-,24+/m0/s1
  • InChI Key : NBQPHANHNTWDML-OLQRHHICSA-N
  • Isomeric SMILES : c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O[C@H]4C([C@@H](C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O

1. Classification

1.1. Description

1.2. Taxonomy Tree

  • Intermediate Tree Nodes

1.3. Alternative Parent

1.4. Molecular Framework

1.5. Substituents

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
-0.705 249.97 8 15 39 8 12 12 12.24 555.962 429.764 0.959219

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-588.405834 4.8 -4.861 -8.87395 -0.84722 4.013

4. Compound Reactivity

DLP nRFG nLMR
3 2 8

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Toxic 0.901353 21.7152 0.0889342 None None Moderate Degradable 0.38469 1.24196

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
No No No Yes Yes No Yes

7. Synonyms

Name
Quercetin 3-O-(6"-O-malonyl)-beta-glucoside

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Quercetin 3-O-(6"-O-malonyl)-beta-glucoside
Abelmoschus esculentus (L.) Moench Skin 1 , 2

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL