Glycoside
GD116194
Name:
6-{[3-(diaminomethyl)-2-formylphenyl]methyl}-7-[(3-{2-[(diaminomethylidene)amino]ethoxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-4-(hydroxymethyl)-9,10-dioxo-1-(2-phenylethenyl)-9,10-dihydroanthracen-2-yl acetateFormula:
C43H45O12N5Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(OC3OC(C)C(O)C(O)C3OCCNC(=N)N)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=OAglycone:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O.N=C(N)NCCOSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.28 |
| AlogP: | 1.79 | Num_rotatable_bonds: | 14 |
| MolWt: | 823.86 | Num_heavy_atoms: | 60 |
| TPSA: | 300.06 | 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 |
AD46100
Formula: C34H28O8N2
Smiles:
CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O| HBA: | 10 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.12 |
| AlogP: | 3.78 | Num_rotatable_bonds: | 8 |
| MolWt: | 592.6 | Num_heavy_atoms: | 44 |
| TPSA: | 190.24 | NumAromaticRings: | 4 |
