Glycoside
GD148057
Name:
3-oxo-3-[(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)methoxy]propanoic acidFormula:
C41H40O13N2Smiles:
COc1c2ccc3c1OC1c4c(Cn5cc6cc[nH]c6c5)cc(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)cc4OC(Cc4ccc(cc4)CCO2)C31Aglycone:
COC(=O)CC(=O)O.COc1c2ccc3c1OC1c4c(Cn5cc6cc[nH]c6c5)cc(O)cc4OC(Cc4ccc(cc4)CCO2)C31Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 12 |
| HBD: | 5 | FractionCSP3: | 0.37 |
| AlogP: | 3.39 | Num_rotatable_bonds: | 9 |
| MolWt: | 768.77 | Num_heavy_atoms: | 56 |
| TPSA: | 200.39 | NumAromaticRings: | 5 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | 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 |
