Glycoside
GD037946
Name:
3-oxo-4-pregnene-20-carboxyl-coenzyme aFormula:
C43H66O18N7P3SSmiles:
C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21CAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.74 |
| AlogP: | 3.45 | Num_rotatable_bonds: | 21 |
| MolWt: | 1094.02 | Num_heavy_atoms: | 72 |
| TPSA: | 380.7 | 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 |
AD23789
Formula: C34H56O12N2P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C| HBA: | 14 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.82 |
| AlogP: | 4.92 | Num_rotatable_bonds: | 16 |
| MolWt: | 778.84 | Num_heavy_atoms: | 51 |
| TPSA: | 214.86 | NumAromaticRings: | 0 |
