Glycoside
GD115773
Name:
methyl 3-ethylidene-4-(2-{4-[2-({2-[3-ethylidene-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenoxy}-2-oxoethyl)-2-({6-[({2-[3-ethylidene-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3,4-dihydro-2H-pyran-5-carboxylateFormula:
C59H76O32Smiles:
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(OC(=O)CC2C(C(=O)OC)=COC(OC3OC(COC(=O)CC4C(C(=O)OC)=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(O)C(O)C3O)C2=CC)cc1Aglycone:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OC.CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(OC(=O)CC2C(C(=O)OC)=COC(O)C2=CC)cc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.59 |
| AlogP: | -3.22 | Num_rotatable_bonds: | 23 |
| MolWt: | 1297.23 | Num_heavy_atoms: | 91 |
| TPSA: | 463.4 | NumAromaticRings: | 1 |
Unique Aglycone
AD02763
Formula: C12H16O6
Smiles:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OC| HBA: | 6 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 256.25 | Num_heavy_atoms: | 18 |
| TPSA: | 82.06 | NumAromaticRings: | 0 |
AD45356
Formula: C30H34O12
Smiles:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(OC(=O)CC2C(C(=O)OC)=COC(O)C2=CC)cc1| HBA: | 12 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.4 |
| AlogP: | 2.39 | Num_rotatable_bonds: | 10 |
| MolWt: | 586.59 | Num_heavy_atoms: | 42 |
| TPSA: | 164.12 | NumAromaticRings: | 1 |
