Glycoside
GD154609
Name:
methyl 4-(2-{[6-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-2-oxoethyl)-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylateFormula:
C46H58O25Smiles:
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC1C(C)OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C1OAglycone:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)O.O=C(O)C=Cc1ccc(O)c(O)c1.OCCc1ccc(O)c(O)c1Sugarmoiety:
CC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.54 |
| AlogP: | -2.28 | Num_rotatable_bonds: | 17 |
| MolWt: | 1010.95 | Num_heavy_atoms: | 71 |
| TPSA: | 386.27 | NumAromaticRings: | 2 |
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 |
AD03515
Formula: C11H14O6
Smiles:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)O| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.45 |
| AlogP: | 0.43 | Num_rotatable_bonds: | 3 |
| MolWt: | 242.23 | Num_heavy_atoms: | 17 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
