Quercetin 3-O-glucosyl (1'''→6'') glucoside

  • GreenMolBD CID : 133
  • Molecular Formula : C27H30O17
  • Molecular Weight : 626.52
  • Exact Molecular Mass : 626.148
  • InChI : InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15?,17-,18-,20+,21+,22-,23-,26?,27+/m0/s1
  • InChI Key : FDRQPMVGJOQVTL-DDSIQHKVSA-N
  • Isomeric SMILES : c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O[C@H]4C([C@H](C(C(O4)COC5C(C(C(C(O5)CO)O)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
-2.9064 285.75 11 17 44 7 12 12 13.8907 621.292 471.211 0.967854

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-684.365401 5.48 -5.101 -9.21396 -0.98835 4.113

4. Compound Reactivity

DLP nRFG nLMR
11 2 11

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 2.81628 3.5463 0.133043 None None Mild Degradable 7.5971 0.604706

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-glucosyl (1′′′→6′′) glucoside

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Quercetin 3-O-glucosyl (1'''→6'') 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