Glycoside
GD150971
Name:
2-{[3-(benzoyloxy)-2-{[3-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-amido)-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-({2-[2-(2-{[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]methoxy}ethoxy)acetamido]ethyl}carbamoyl)cyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3-cyclohexylpropanoic acidFormula:
C58H74O31N6S3Smiles:
CC1OC(OC2C(N=C(O)c3cc(O)nc(O)n3)CC(C(O)=NCCN=C(O)COCCOCC(O)=Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)CC2OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C(O)C(O)C1OAglycone:
O=C(O)C(O)CC1CCCCC1.O=C(O)c1ccccc1.O=S(=O)(O)c1cc(N=C(O)COCCOCC(O)=NCCN=C(O)C2CC(O)C(O)C(N=C(O)c3cc(O)nc(O)n3)C2)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 37 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.55 |
| AlogP: | 0.81 | Num_rotatable_bonds: | 29 |
| MolWt: | 1447.44 | Num_heavy_atoms: | 98 |
| TPSA: | 589.07 | NumAromaticRings: | 4 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00935
Formula: C9H16O3
Smiles:
O=C(O)C(O)CC1CCCCC1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.89 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 3 |
| MolWt: | 172.22 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD60256
Formula: C30H36O19N6S3
Smiles:
O=S(=O)(O)c1cc(N=C(O)COCCOCC(O)=NCCN=C(O)C2CC(O)C(O)C(N=C(O)c3cc(O)nc(O)n3)C2)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1| HBA: | 25 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.4 |
| AlogP: | -0.18 | Num_rotatable_bonds: | 17 |
| MolWt: | 880.84 | Num_heavy_atoms: | 58 |
| TPSA: | 418.63 | NumAromaticRings: | 3 |
