Glycoside
GD114613
Name:
3-[2,2-diamino-1-(3,4,5-trihydroxy-6-{[6-(1H-indol-3-yl)-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.0²,¹â¹.0â´,²³.0âµ,¹â°]tricosa-1,5(10),6,8,19,21-hexaen-14-yn-8-yl]oxy}oxan-2-yl)ethoxy]-3-oxopropanoic acidFormula:
C45H43O13N3Smiles:
COc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc(OC5OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C5O)cc(-c5c[nH]c6ccccc56)c4C(O3)C21Aglycone:
COc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc(O)cc(-c5c[nH]c6ccccc56)c4C(O3)C21.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.33 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 10 |
| MolWt: | 833.85 | Num_heavy_atoms: | 61 |
| TPSA: | 247.5 | NumAromaticRings: | 5 |
Unique Aglycone
AD45164
Formula: C35H27O5N
Smiles:
COc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc(O)cc(-c5c[nH]c6ccccc56)c4C(O3)C21| HBA: | 6 | RingCount: | 8 |
| HBD: | 2 | FractionCSP3: | 0.2 |
| AlogP: | 7.1 | Num_rotatable_bonds: | 3 |
| MolWt: | 541.6 | Num_heavy_atoms: | 41 |
| TPSA: | 72.94 | NumAromaticRings: | 5 |
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 |
