Glycoside
GD133308
Name:
{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}methyl 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylateFormula:
C45H58O24Smiles:
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C4C3CCC4(C)O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1OAglycone:
COC(=O)C1=COC(O)C2C1CCC2(C)O.O=C(O)C=Cc1ccc(O)c(O)c1.OCCc1ccc(O)c(O)c1Sugarmoiety:
CC1OC(OC2C(O)C(O)OC(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.6 |
| AlogP: | -2.63 | Num_rotatable_bonds: | 15 |
| MolWt: | 982.94 | Num_heavy_atoms: | 69 |
| TPSA: | 380.2 | 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 |
AD16262
Formula: C11H16O5
Smiles:
COC(=O)C1=COC(O)C2C1CCC2(C)O| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.73 |
| AlogP: | 0.17 | Num_rotatable_bonds: | 1 |
| MolWt: | 228.24 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | NumAromaticRings: | 0 |
