Glycoside
GD146815
Name:
3-[2,2-diamino-1-(3,4,5-trihydroxy-6-{[26-methoxy-9-({1H,5H-pyrrolo[3,4-b]pyrrol-5-yl}methyl)-4,12,18-trioxahexacyclo[19.2.2.1³,¹¹.1¹³,¹â·.0âµ,¹â°.0¹â´,²â·]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy}oxan-2-yl)ethoxy]-3-oxopropanoic acidFormula:
C42H44O13N4Smiles:
COc1c2ccc3c1OC1c4c(Cn5cc6cc[nH]c6c5)cc(OC5OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C5O)cc4OC(Cc4ccc(cc4)CCO2)C31Aglycone:
COc1c2ccc3c1OC1c4c(Cn5cc6cc[nH]c6c5)cc(O)cc4OC(Cc4ccc(cc4)CCO2)C31.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 12 |
| HBD: | 9 | FractionCSP3: | 0.38 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 10 |
| MolWt: | 812.83 | Num_heavy_atoms: | 59 |
| TPSA: | 252.43 | 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 |
AD58843
Formula: C32H28O5N2
Smiles:
COc1c2ccc3c1OC1c4c(Cn5cc6cc[nH]c6c5)cc(O)cc4OC(Cc4ccc(cc4)CCO2)C31| HBA: | 7 | RingCount: | 11 |
| HBD: | 2 | FractionCSP3: | 0.25 |
| AlogP: | 5.89 | Num_rotatable_bonds: | 3 |
| MolWt: | 520.59 | Num_heavy_atoms: | 39 |
| TPSA: | 77.87 | NumAromaticRings: | 5 |
