Glycoside
GD122818
Name:
{6-[5-(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 2-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetateFormula:
C42H45O24NSmiles:
O=C(CC1(O)C(O)=Nc2ccccc21)OCC1OC(Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)ccc2O)C(O)C(O)C1OAglycone:
COC(=O)CC1(O)C(O)=Nc2ccccc21.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 8 |
| HBD: | 14 | FractionCSP3: | 0.45 |
| AlogP: | -3.17 | Num_rotatable_bonds: | 12 |
| MolWt: | 947.81 | Num_heavy_atoms: | 67 |
| TPSA: | 407.47 | NumAromaticRings: | 4 |
Unique Aglycone
AD00377
Formula: C15H10O7
Smiles:
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.0 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 1 |
| MolWt: | 302.24 | Num_heavy_atoms: | 22 |
| TPSA: | 131.36 | NumAromaticRings: | 3 |
AD49531
Formula: C11H11O4N
Smiles:
COC(=O)CC1(O)C(O)=Nc2ccccc21| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.27 |
| AlogP: | 1.04 | Num_rotatable_bonds: | 2 |
| MolWt: | 221.21 | Num_heavy_atoms: | 16 |
| TPSA: | 79.12 | NumAromaticRings: | 1 |
