Glycoside
GD130069
Name:
3-[2,2-diamino-1-(3,4,5-trihydroxy-6-{[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:
C45H46O15N4Smiles:
NC(N)C(OC(=O)CC(=O)O)C1OC(Oc2cc(Cn3cc4cc[nH]c4c3CO)c3c(c2)OC2C(c4ccccc4)C#CCCOc4c(OCO)ccc5c4OC3C52)C(O)C(O)C1OAglycone:
NC(N)COC(=O)CC(=O)O.OCOc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc(O)cc(Cn5cc6cc[nH]c6c5CO)c4C(O3)C21Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.38 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 13 |
| MolWt: | 882.88 | Num_heavy_atoms: | 64 |
| TPSA: | 292.89 | 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 |
AD52695
Formula: C35H30O7N2
Smiles:
OCOc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc(O)cc(Cn5cc6cc[nH]c6c5CO)c4C(O3)C21| HBA: | 9 | RingCount: | 8 |
| HBD: | 4 | FractionCSP3: | 0.26 |
| AlogP: | 5.09 | Num_rotatable_bonds: | 6 |
| MolWt: | 590.63 | Num_heavy_atoms: | 44 |
| TPSA: | 118.33 | NumAromaticRings: | 5 |
