3DMET: B04663

Universal description

 
Entry B04663
Name Laricitrin; 3'-O-Methylmyricetin
Formula C16H12O8
Weight 332.053
Canonical SMILES COc1cc(cc(O)c1O)c2oc3cc(O)cc(O)c3c(=O)c2O
InChI 1/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3
CASRN® ND
COMPOUND C12633
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 332.264
LogP(o/w) 2.023
SlogP 2.0195
LogS -2.82515
SMR 8.06025
TPSA (A2) 136.68
Number of rings 3
Number of atoms 36
   Chiral atoms 0
   H-bond acceptor 7
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 12
    Heavy atoms 24
Number of bonds 38
   Single bonds 24
   Rotatable single bonds 2
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 12
Volume (A3) 275.875
ASA (A2) 538.967
VSA (A2) 311.818
Density 1.2044
Diameter 10
Dipole (debye) 1.19154
Globularity 0.111632
Potential energy (kcal/mol) 88.845
   angle bend energy 26.1275
   electrostatic energy -5.74721
   non-bond energy 41.3091
   out-of-plane energy 0.000129377
   solvation energy -27.4133
   bond stretch-bend energy 5.16278
   torsion energy 7.54509
   Van del Waals energy 47.0563

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry