Glycoside
GD133973
Name:
2-[1-(7-{[5-({6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl benzoateFormula:
C54H74O19Smiles:
COC1C(O)C(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)OC5OC(CO)C(O)C(O)C5OC(=O)c5ccccc5)CCC43O)C2)OC(C)C1OC1OC(COC(=O)c2ccccc2)C(O)C(O)C1OAglycone:
CC(O)C1CCC2(O)C3CC=C4CC(O)CCC4(C)C3CCC12C.COC(=O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
COC1C(O)C(O)OC(C)C1OC1OC(CO)C(O)C(O)C1O.OCC1OC(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 9 |
| HBD: | 8 | FractionCSP3: | 0.7 |
| AlogP: | 2.31 | Num_rotatable_bonds: | 14 |
| MolWt: | 1027.17 | Num_heavy_atoms: | 73 |
| TPSA: | 279.05 | NumAromaticRings: | 2 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD46291
Formula: C21H34O3
Smiles:
CC(O)C1CCC2(O)C3CC=C4CC(O)CCC4(C)C3CCC12C| HBA: | 3 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 3.42 | Num_rotatable_bonds: | 1 |
| MolWt: | 334.5 | Num_heavy_atoms: | 24 |
| TPSA: | 60.69 | NumAromaticRings: | 0 |
