Glycoside
GD141833
Name:
Novonestmycin BFormula:
C68H110O26Smiles:
CCC(OC1CC(OC(=O)c2ccc(O)c(OC3CCC(O)C(C)O3)c2)C(OC)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)CCCC(C)C(O)C(=O)C2(O)OC(CC(OC(C)=O)CC(O)CCCC(O)C3OC3C1C)CC(O)C2OAglycone:
CC1OC(Oc2cc(C(=O)O)ccc2O)CCC1O.CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)CCCC(C)C(O)C(=O)C2(O)OC(CC(OC(C)=O)CC(O)CCCC(O)C3OC3C1C)CC(O)C2OSugarmoiety:
COC1C(O)CC(O)OC1COther Identifiers
Properties
| HBA: | 26 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.82 |
| AlogP: | 3.57 | Num_rotatable_bonds: | 15 |
| MolWt: | 1343.6 | Num_heavy_atoms: | 94 |
| TPSA: | 406.64 | NumAromaticRings: | 1 |
Unique Aglycone
AD44914
Formula: C48H84O18
Smiles:
CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)CCCC(C)C(O)C(=O)C2(O)OC(CC(OC(C)=O)CC(O)CCCC(O)C3OC3C1C)CC(O)C2O| HBA: | 18 | RingCount: | 3 |
| HBD: | 11 | FractionCSP3: | 0.9 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 8 |
| MolWt: | 949.18 | Num_heavy_atoms: | 66 |
| TPSA: | 313.96 | NumAromaticRings: | 0 |
AD57107
Formula: C13H16O6
Smiles:
CC1OC(Oc2cc(C(=O)O)ccc2O)CCC1O| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.46 |
| AlogP: | 1.36 | Num_rotatable_bonds: | 3 |
| MolWt: | 268.26 | Num_heavy_atoms: | 19 |
| TPSA: | 96.22 | NumAromaticRings: | 1 |
