Glycoside
GD139389
Name:
Perillyl-CoaFormula:
C31H48O17N7P3SSmiles:
C=C(C)C1CC=C(C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2OP(=O)(O)O)CC1Aglycone:
C=C(C)C1CC=C(C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC)CC1.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.61 |
| AlogP: | 2.65 | Num_rotatable_bonds: | 21 |
| MolWt: | 915.75 | Num_heavy_atoms: | 59 |
| TPSA: | 370.61 | NumAromaticRings: | 2 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD00058
Formula: C5H4N5
Smiles:
Nc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 134.12 | Num_heavy_atoms: | 10 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD56205
Formula: C22H38O11N2P2S
Smiles:
C=C(C)C1CC=C(C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC)CC1| HBA: | 13 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.68 |
| AlogP: | 4.12 | Num_rotatable_bonds: | 16 |
| MolWt: | 600.56 | Num_heavy_atoms: | 38 |
| TPSA: | 204.77 | NumAromaticRings: | 0 |
