Glycoside
GD003878
Name:
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3-[(5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-4-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C51H52O25Smiles:
C[C@@H]1O[C@H](O[C@@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2OC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1Aglycone:
O=C(O)C=Cc1ccc(O)c(O)c1.O=C(O)C=Cc1ccc(O)cc1.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
CC1OC(OCC2OC(O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.35 |
| AlogP: | 0.81 | Num_rotatable_bonds: | 14 |
| MolWt: | 1064.95 | Num_heavy_atoms: | 76 |
| TPSA: | 401.18 | NumAromaticRings: | 5 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
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 |
