Glycoside
GD004634
Name:
SABARUBICINFormula:
C32H37O13NSmiles:
C[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3ccccc3C5=O)C[C@H]2O)C[C@H](N)[C@H]1OAglycone:
CC1OC(O)CC(N)C1O.O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CC(O)(C(=O)CO)CC3OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.53 |
| AlogP: | -0.13 | Num_rotatable_bonds: | 6 |
| MolWt: | 643.64 | Num_heavy_atoms: | 46 |
| TPSA: | 235.53 | NumAromaticRings: | 2 |
Unique Aglycone
AD01040
Formula: C6H13O3N
Smiles:
CC1OC(O)CC(N)C1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -1.2 | Num_rotatable_bonds: | 0 |
| MolWt: | 147.17 | Num_heavy_atoms: | 10 |
| TPSA: | 75.71 | NumAromaticRings: | 0 |
AD04021
Formula: C20H16O8
Smiles:
O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CC(O)(C(=O)CO)CC3O| HBA: | 8 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.25 |
| AlogP: | 0.15 | Num_rotatable_bonds: | 2 |
| MolWt: | 384.34 | Num_heavy_atoms: | 28 |
| TPSA: | 152.36 | NumAromaticRings: | 2 |
