alpha-L-Rhamnopyranosyl-(1→4)-beta-D-glucopyranosyl-(1→3)-alpha-amyrin

  • GreenMolBD CID : 2838
  • Molecular Formula : C42H70O10
  • Molecular Weight : 735.012
  • Exact Molecular Mass : 734.497
  • InChI : InChI=1S/C42H70O10/c1-21-12-15-39(6)18-19-41(8)24(29(39)22(21)2)10-11-27-40(7)16-14-28(38(4,5)26(40)13-17-42(27,41)9)51-37-34(48)32(46)35(25(20-43)50-37)52-36-33(47)31(45)30(44)23(3)49-36/h10,21-23,25-37,43-48H,11-20H2,1-9H3/t21-,22?,23+,25?,26?,27?,28?,29?,30+,31-,32-,33-,34-,35-,36+,37+,39?,40?,41-,42?/m1/s1
  • InChI Key : NHOLNHLXQDZXMP-VYNROKNISA-N
  • Isomeric SMILES : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6[C@H](C([C@H](C(O6)CO)OC7[C@@H](C([C@@H](C(O7)C)O)O)O)O)O)C)C)C2C1C)C)C

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
4.7008 158.3 6 10 52 5 0 0 19.4505 844.825 662.149 0.798428

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-616.936517 2.55 -3.965 -9.12435 1.19517 5.16

4. Compound Reactivity

DLP nRFG nLMR
7 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 1.56662 26.7454 0.00134871 Moderate Weak Severe Degradable 0.000139435 0.0420955

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 Yes Yes

7. Synonyms

Name
alpha-L-Rhamnopyranosyl-(1→4)-beta-D-glucopyranosyl-(1→3)-alpha-amyrin

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
alpha-L-Rhamnopyranosyl-(1→4)-beta-D-glucopyranosyl-(1→3)-alpha-amyrin
Ichnocarpus frutescens Stem 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