Apigenin-8-C-sophoroside

  • GreenMolBD CID : 4597
  • Molecular Formula : C27H30O15
  • Molecular Weight : 594.522
  • Exact Molecular Mass : 594.158
  • InChI : InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25-,26-,27+/m1/s1
  • InChI Key : FYTOTHFWELWOCG-PINCHROTSA-N
  • Isomeric SMILES : c1cc(ccc1c2cc(=O)c3c(cc(c(c3o2)C4C([C@@H](C(C(O4)CO)O)O)OC5C([C@@H](C(C(O5)CO)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
-2.1458 256.29 10 15 42 6 12 12 13.6279 588.796 446.431 0.958366

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-598.887079 1.73 -5.066 -9.17931 -0.95217 4.114

4. Compound Reactivity

DLP nRFG nLMR
9 1 12

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 2.22544 7.84411 0.0641455 None None Severe Degradable 0.722614 1.21969

6. Drug-Likeliness Test

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

7. Synonyms

Name
Apigenin-8-C-sophoroside

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Apigenin-8-C-sophoroside
Echinochloa cruss-galli Grain 1

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