Glycoside
GD140669
Name:
keratinicyclin aFormula:
C77H82O33N7ClSmiles:
COC1C(N)CC(OC2c3ccc(c(Cl)c3)Oc3cc4cc(c3OC3OC(CO)C(O)C(O)C3OC3OC(O)C(O)C(O)C3O)Oc3ccc(cc3)C3OC(O)=NC3C(O)=NC(Cc3ccccc3)C(O)=NC4C(O)=NC3C(O)=NC2C(O)=NC(C(=O)O)c2cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c2-c2cc3ccc2O)OC1CAglycone:
COC1C(N)CC(OC2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3)C3OC(O)=NC3C(O)=NC(Cc3ccccc3)C(O)=NC4C(O)=NC3C(O)=NC2C(O)=NC(C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)OC1CSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 40 | RingCount: | 16 |
| HBD: | 22 | FractionCSP3: | 0.43 |
| AlogP: | 1.74 | Num_rotatable_bonds: | 14 |
| MolWt: | 1656.96 | Num_heavy_atoms: | 117 |
| TPSA: | 632.61 | NumAromaticRings: | 6 |
Unique Aglycone
AD55002
Formula: C60H54O18N7Cl
Smiles:
COC1C(N)CC(OC2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3)C3OC(O)=NC3C(O)=NC(Cc3ccccc3)C(O)=NC4C(O)=NC3C(O)=NC2C(O)=NC(C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)OC1C| HBA: | 25 | RingCount: | 13 |
| HBD: | 13 | FractionCSP3: | 0.27 |
| AlogP: | 9.01 | Num_rotatable_bonds: | 6 |
| MolWt: | 1184.57 | Num_heavy_atoms: | 85 |
| TPSA: | 395.16 | NumAromaticRings: | 6 |
