Glycoside
GD144587
Name:
Arisostatin BFormula:
C69H102O22N2Smiles:
COC(O)=NC1C(C)OC(OC2CC=C(C)C3C=CC4C(OC5CC(OC6CCC(OC7CC(O)C(OC8CCC(O)C(C)O8)C(C)O7)C(C)O6)C(OC(=O)C(C)C)C(C)O5)C(C)CC(C)C4C3(C)C(=O)C3=C(O)C4(CC(C=O)=CC(O)C4C=C2C)OC3=O)CC1(C)NAglycone:
CC(C)C(=O)O.CC1OC(O)CCC1O.CC1OC(O)CCC1O.COC(O)=NC1C(C)OC(OC2CC=C(C)C3C=CC4C(O)C(C)CC(C)C4C3(C)C(=O)C3=C(O)C4(CC(C=O)=CC(O)C4C=C2C)OC3=O)CC1(C)NSugarmoiety:
CC1OC(O)CC(O)C1O.CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 10 |
| HBD: | 7 | FractionCSP3: | 0.78 |
| AlogP: | 6.88 | Num_rotatable_bonds: | 14 |
| MolWt: | 1311.57 | Num_heavy_atoms: | 93 |
| TPSA: | 327.8 | NumAromaticRings: | 0 |
Unique Aglycone
AD00171
Formula: C6H12O3
Smiles:
CC1OC(O)CCC1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 0 |
| MolWt: | 132.16 | Num_heavy_atoms: | 9 |
| TPSA: | 49.69 | NumAromaticRings: | 0 |
AD00350
Formula: C4H8O2
Smiles:
CC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 1 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD45778
Formula: C41H56O11N2
Smiles:
COC(O)=NC1C(C)OC(OC2CC=C(C)C3C=CC4C(O)C(C)CC(C)C4C3(C)C(=O)C3=C(O)C4(CC(C=O)=CC(O)C4C=C2C)OC3=O)CC1(C)N| HBA: | 13 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.66 |
| AlogP: | 4.09 | Num_rotatable_bonds: | 4 |
| MolWt: | 752.9 | Num_heavy_atoms: | 54 |
| TPSA: | 207.43 | NumAromaticRings: | 0 |
