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3DMET: B01958
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| Entry |
B01958 |
| Name |
Salidroside; p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside; Tyrosol glucoside |
| Formula |
C14H20O7 |
| Weight |
300.1209 |
| Canonical SMILES |
OC[C@H]1O[C@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |
| InChI |
1/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14+/m1/s1 |
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2D and 3D structures/descriptors
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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 |
300.3069927
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| LogP(o/w) |
-0.752
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| SlogP |
-1.24883
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| LogS |
-0.56265
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| SMR |
7.153
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| TPSA (A2) |
119.61
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| Number of rings |
2
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| Number of atoms |
41
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| Chiral atoms |
5
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| H-bond acceptor |
7
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| H-bond donor |
5
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
21
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| Number of bonds |
42
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| Single bonds |
36
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| Rotatable single bonds |
5
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
275.875
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| ASA (A2) |
544.4590516
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| VSA (A2) |
325.5705398
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| Density |
1.088561823
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| Diameter |
12
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| Dipole (debye) |
0.6564510005
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| Globularity |
0.0555496433
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| Potential energy (kcal/mol) |
87.9859398
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| angle bend energy |
10.59262705
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| electrostatic energy |
20.88054063
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| non-bond energy |
49.62234688
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| out-of-plane energy |
0.0003098976499
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| solvation energy |
-21.55896242
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| bond stretch-bend energy |
1.820902297
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| torsion energy |
17.32125831
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| Van del Waals energy |
28.74180626
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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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| judged as |
Completely same chiraliry
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