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3DMET: B04663
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| Entry |
B04663 |
| Name |
Laricitrin; 3'-O-Methylmyricetin |
| Formula |
C16H12O8 |
| Weight |
332.053 |
| Canonical SMILES |
OC[C@@]1(O)OC[C@@H](O)[C@@H]1O |
| InChI |
1/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5-/m1/s1 |
| COMPOUND |
C12633 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
150.13
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| LogP(o/w) |
-1.877
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| SlogP |
-2.5807
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| LogS |
0.87218
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| SMR |
3.00012
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| TPSA (A2) |
90.15
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| Number of rings |
1
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| Number of atoms |
20
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| Chiral atoms |
3
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| H-bond acceptor |
5
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| H-bond donor |
4
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
10
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| Number of bonds |
20
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| Single bonds |
20
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| Rotatable single bonds |
1
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
126.875
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| ASA (A2) |
305.173
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| VSA (A2) |
159.693
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| Density |
1.18329
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.22471
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| Potential energy (kcal/mol) |
54.7363
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| angle bend energy |
8.97055
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| electrostatic energy |
17.2551
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| non-bond energy |
24.0901
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| out-of-plane energy |
0
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| solvation energy |
-14.2479
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| bond stretch-bend energy |
0.50939
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| torsion energy |
17.3706
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| Van del Waals energy |
6.83507
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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