Glycoside
GD114452
Name:
2-{[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-phenylprop-2-enoateFormula:
C51H52O23Smiles:
O=C(C=Cc1ccccc1)OC1C(OC2Cc3c(O)cc(O)c(C4c5c(O)cc(O)cc5OC(c5ccc(O)c(O)c5)C4OC4OC(CO)C(O)C(O)C4O)c3OC2c2ccc(O)c(O)c2)OC(CO)C(O)C1OAglycone:
O=C(O)C=Cc1ccccc1.Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 9 |
| HBD: | 15 | FractionCSP3: | 0.35 |
| AlogP: | 0.91 | Num_rotatable_bonds: | 12 |
| MolWt: | 1032.95 | Num_heavy_atoms: | 74 |
| TPSA: | 385.13 | NumAromaticRings: | 5 |
Unique Aglycone
AD00362
Formula: C9H8O2
Smiles:
O=C(O)C=Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 2 |
| MolWt: | 148.16 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD45065
Formula: C30H26O12
Smiles:
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2| HBA: | 12 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.2 |
| AlogP: | 3.0 | Num_rotatable_bonds: | 3 |
| MolWt: | 578.53 | Num_heavy_atoms: | 42 |
| TPSA: | 220.76 | NumAromaticRings: | 4 |
