Glycoside
GD137392
Name:
6-{[3-(diaminomethyl)phenyl]methyl}-7-[(3-{2-[(diaminomethylidene)amino]ethoxy}-4,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-9,10-dihydroanthracen-2-yl acetateFormula:
C42H45O12N5Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(OC3OC(C)C(O)C(O)(O)C3OCCNC(=N)N)c(Cc3cccc(C(N)N)c3)c(O)c1C2=OAglycone:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O.N=C(N)NCCOSugarmoiety:
CC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.29 |
| AlogP: | 1.3 | Num_rotatable_bonds: | 13 |
| MolWt: | 811.84 | Num_heavy_atoms: | 59 |
| TPSA: | 303.22 | NumAromaticRings: | 4 |
Unique Aglycone
AD44928
Formula: C3H9ON3
Smiles:
N=C(N)NCCO| HBA: | 4 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.67 |
| AlogP: | -1.54 | Num_rotatable_bonds: | 2 |
| MolWt: | 103.12 | Num_heavy_atoms: | 7 |
| TPSA: | 82.13 | NumAromaticRings: | 0 |
AD50889
Formula: C33H28O7N2
Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O| HBA: | 9 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.12 |
| AlogP: | 3.97 | Num_rotatable_bonds: | 7 |
| MolWt: | 564.59 | Num_heavy_atoms: | 42 |
| TPSA: | 173.17 | NumAromaticRings: | 4 |
