Trifolioside II

  • GreenMolBD CID : 4312
  • Molecular Formula : C49H82O28
  • Molecular Weight : 1
  • Exact Molecular Mass : 1,118.50
  • IUPAC Name : (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2E,6E,10E)-12-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
  • InChI : InChI=1S/C49H82O28/c1-19(9-7-11-21(3)16-67-49-43(77-47-39(65)35(61)29(55)23(5)71-47)41(33(59)27(15-51)73-49)75-45-37(63)31(57)25(53)18-69-45)8-6-10-20(2)12-13-66-48-42(76-46-38(64)34(60)28(54)22(4)70-46)40(32(58)26(14-50)72-48)74-44-36(62)30(56)24(52)17-68-44/h8,11-12,22-65H,6-7,9-10,13-18H2,1-5H3/b19-8+,20-12+,21-11+/t22-,23-,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44-,45-,46-,47-,48+,49+/m0/s1
  • Isomeric SMILES : CC1C(C(C(C(O1)OC2C(C(C(OC2OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/COC3C(C(C(C(O3)CO)O)OC4C(C(C(CO4)O)O)O)OC5C(C(C(C(O5)C)O)O)O)CO)O)OC6C(C(C(CO6)O)O)O)O)O)O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

1.2. Taxonomy Tree

1.3. Alternative Parent

Oligosaccharides; Sesquiterpenoids; Alkyl glycosides; O-glycosyl compounds; Oxanes; Secondary alcohols; Polyols; Oxacyclic compounds; Acetals; Primary alcohols; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic heteromonocyclic compounds

1.5. Substituents

Oligosaccharide; Terpene glycoside; Fatty acyl glycoside; Sesquiterpenoid; Farsesane sesquiterpenoid; Alkyl glycoside; Glycosyl compound; O-glycosyl compound; Oxane; Fatty acyl; Secondary alcohol; Polyol; Oxacycle; Acetal; Organoheterocyclic compound; Primary alcohol; Organooxygen compound; Alcohol; Hydrocarbon derivative; Organic oxygen compound; Aliphatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
-6.3511 434.44 16 28 77 22 0 0 25.4874 1,374.14 1,037.51 0.814451

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-1317.642306 4.14 -4.571 -9.65563 0.51379 5.085

4. Compound Reactivity

19 6 25

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 141.933 0.00270863 0.0938514 Moderate None None Degradable 3.20431 0.0022449

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

Trifolioside II

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Trifolioside II
Sapindus trifoliatus Pericrap 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
355055145MuseChemSource URLSource DetailM023590Source Record URL