Glycoside
GD121415
Name:
3-(2,2-diamino-1-{3,4,5-trihydroxy-6-[(6-{[6-(hydroxymethyl)-1H,5H-pyrrolo[3,4-b]pyrrol-5-yl]methyl}-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.0²,¹â¹.0â´,²³.0âµ,¹â°]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl)oxy]oxan-2-yl}ethoxy)-3-oxopropanoic acidFormula:
C45H46O14N4Smiles:
COc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc(OC5OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C5O)cc(Cn5cc6cc[nH]c6c5CO)c4C(O3)C21Aglycone:
COc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc(O)cc(Cn5cc6cc[nH]c6c5CO)c4C(O3)C21.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 9 |
| HBD: | 10 | FractionCSP3: | 0.38 |
| AlogP: | 1.88 | Num_rotatable_bonds: | 12 |
| MolWt: | 866.88 | Num_heavy_atoms: | 63 |
| TPSA: | 272.66 | NumAromaticRings: | 5 |
Unique Aglycone
AD45165
Formula: C5H10O4N2
Smiles:
NC(N)COC(=O)CC(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.6 |
| AlogP: | -1.75 | Num_rotatable_bonds: | 4 |
| MolWt: | 162.14 | Num_heavy_atoms: | 11 |
| TPSA: | 115.64 | NumAromaticRings: | 0 |
AD48871
Formula: C35H30O6N2
Smiles:
COc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc(O)cc(Cn5cc6cc[nH]c6c5CO)c4C(O3)C21| HBA: | 8 | RingCount: | 8 |
| HBD: | 3 | FractionCSP3: | 0.26 |
| AlogP: | 5.77 | Num_rotatable_bonds: | 5 |
| MolWt: | 574.63 | Num_heavy_atoms: | 43 |
| TPSA: | 98.1 | NumAromaticRings: | 5 |
