Glycoside
GD128321
Name:
[6-({6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoateFormula:
C44H52O23Smiles:
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC3OC(COC(=O)C=Cc4ccc(O)c(O)c4)C(O)C(O)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.O=C(O)C=Cc1ccc(O)c(O)c1.OCCc1ccc(O)c(O)c1Sugarmoiety:
CC1OC(OC2C(O)C(O)OC(COC3OC(O)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.45 |
| AlogP: | -1.52 | Num_rotatable_bonds: | 16 |
| MolWt: | 948.88 | Num_heavy_atoms: | 67 |
| TPSA: | 370.97 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD00128
Formula: C8H10O3
Smiles:
OCCc1ccc(O)c(O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 2 |
| MolWt: | 154.16 | Num_heavy_atoms: | 11 |
| TPSA: | 60.69 | NumAromaticRings: | 1 |
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
