Glycoside
GD125767
Name:
3-[2,2-diamino-1-(3,4,5-trihydroxy-6-{[16-hydroxy-20-(hydroxymethoxy)-6-{[6-(hydroxymethyl)-1H,5H-pyrrolo[3,4-b]pyrrol-5-yl]methyl}-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:
C45H46O16N4Smiles:
NC(N)C(OC(=O)CC(=O)O)C1OC(Oc2cc(Cn3cc4cc[nH]c4c3CO)c3c(c2)OC2C(c4ccccc4)C#CC(O)COc4c(OCO)ccc5c4OC3C52)C(O)C(O)C1OAglycone:
NC(N)COC(=O)CC(=O)O.OCOc1ccc2c3c1OCC(O)C#CC(c1ccccc1)C1Oc4cc(O)cc(Cn5cc6cc[nH]c6c5CO)c4C(O3)C21Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.38 |
| AlogP: | 0.17 | Num_rotatable_bonds: | 13 |
| MolWt: | 898.88 | Num_heavy_atoms: | 65 |
| TPSA: | 313.12 | 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 |
AD50871
Formula: C35H30O8N2
Smiles:
OCOc1ccc2c3c1OCC(O)C#CC(c1ccccc1)C1Oc4cc(O)cc(Cn5cc6cc[nH]c6c5CO)c4C(O3)C21| HBA: | 10 | RingCount: | 8 |
| HBD: | 5 | FractionCSP3: | 0.26 |
| AlogP: | 4.06 | Num_rotatable_bonds: | 6 |
| MolWt: | 606.63 | Num_heavy_atoms: | 45 |
| TPSA: | 138.56 | NumAromaticRings: | 5 |
