Glycoside
GD126117
Name:
2-[({[(1-{[3-({1-carboxy-2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}amino)propyl]carbamoyl}-2-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-3-methylbutyl)carbamoyl](2-imino-1,3-diazinan-4-yl)methyl}carbamoyl)amino]-3-methylbutanoic acidFormula:
C46H79O16N13Smiles:
CC(C)C(N=C(O)NC(C(O)=NC(C(O)=NCCCNC(C(=O)O)C(O)C1OC(n2ccc(O)nc2=O)C(O)C1O)C(OC(=O)CCCCCCCCCCCCN(O)C(=N)N)C(C)C)C1CCNC(=N)N1)C(=O)OAglycone:
CC(C)C(N=C(O)NC(C(O)=NC(C(O)=NCCCNC(CO)C(=O)O)C(OC(=O)CCCCCCCCCCCCN(O)C(=N)N)C(C)C)C1CCNC(=N)N1)C(=O)O.O=c1nc(O)cc[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 3 |
| HBD: | 18 | FractionCSP3: | 0.74 |
| AlogP: | -0.05 | Num_rotatable_bonds: | 33 |
| MolWt: | 1070.21 | Num_heavy_atoms: | 75 |
| TPSA: | 469.02 | NumAromaticRings: | 1 |
Unique Aglycone
AD15478
Formula: C4H4O2N2
Smiles:
O=c1nc(O)cc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
AD46539
Formula: C38H71O11N11
Smiles:
CC(C)C(N=C(O)NC(C(O)=NC(C(O)=NCCCNC(CO)C(=O)O)C(OC(=O)CCCCCCCCCCCCN(O)C(=N)N)C(C)C)C1CCNC(=N)N1)C(=O)O| HBA: | 22 | RingCount: | 1 |
| HBD: | 15 | FractionCSP3: | 0.79 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 31 |
| MolWt: | 858.05 | Num_heavy_atoms: | 60 |
| TPSA: | 364.21 | NumAromaticRings: | 0 |
