Glycoside
GD127241
Name:
3-[2,2-diamino-1-(3,4,5-trihydroxy-6-{[20-(hydroxymethoxy)-13-phenyl-6-({1H,5H-pyrrolo[3,4-b]pyrrol-5-yl}methyl)-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:
C44H44O14N4Smiles:
NC(N)C(OC(=O)CC(=O)O)C1OC(Oc2cc(Cn3cc4cc[nH]c4c3)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]c6c5)c4C(O3)C21Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 9 |
| HBD: | 10 | FractionCSP3: | 0.36 |
| AlogP: | 1.71 | Num_rotatable_bonds: | 12 |
| MolWt: | 852.85 | Num_heavy_atoms: | 62 |
| 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 |
AD51520
Formula: C34H28O6N2
Smiles:
OCOc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc(O)cc(Cn5cc6cc[nH]c6c5)c4C(O3)C21| HBA: | 8 | RingCount: | 8 |
| HBD: | 3 | FractionCSP3: | 0.24 |
| AlogP: | 5.6 | Num_rotatable_bonds: | 5 |
| MolWt: | 560.61 | Num_heavy_atoms: | 42 |
| TPSA: | 98.1 | NumAromaticRings: | 5 |
