Glycoside
GD143625
Name:
3-[2,2-diamino-1-(6-{[9-benzyl-15-(2-hydroxyethoxy)-14-(hydroxymethoxy)-3-({1H,5H-pyrrolo[3,4-b]pyrrol-5-yl}methyl)-8,17-dioxatetracyclo[8.7.0.0²,â·.0¹¹,¹â¶]heptadeca-2,4,6,11(16),12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)ethoxy]-3-oxopropanoic acidFormula:
C42H46O15N4Smiles:
NC(N)C(OC(=O)CC(=O)O)C1OC(Oc2cc(Cn3cc4cc[nH]c4c3)c3c(c2)OC(Cc2ccccc2)C2c4ccc(OCO)c(OCCO)c4OC32)C(O)C(O)C1OAglycone:
NC(N)COC(=O)CC(=O)O.OCCOc1c(OCO)ccc2c1OC1c3c(Cn4cc5cc[nH]c5c4)cc(O)cc3OC(Cc3ccccc3)C21Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.38 |
| AlogP: | 0.75 | Num_rotatable_bonds: | 16 |
| MolWt: | 846.84 | Num_heavy_atoms: | 61 |
| 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 |
AD57755
Formula: C32H30O7N2
Smiles:
OCCOc1c(OCO)ccc2c1OC1c3c(Cn4cc5cc[nH]c5c4)cc(O)cc3OC(Cc3ccccc3)C21| HBA: | 9 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.25 |
| AlogP: | 4.64 | Num_rotatable_bonds: | 9 |
| MolWt: | 554.6 | Num_heavy_atoms: | 41 |
| TPSA: | 118.33 | NumAromaticRings: | 5 |
