Glycoside
GD120536
Name:
15-hydroxy-7-{[5-hydroxy-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹â°.0â´,â¹]hexadecane-5-carboxylic acidFormula:
C36H56O15Smiles:
C=C1C2CCC3C4(C)CC(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)C1OAglycone:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)C4CCC3(C2)C1O.CC(C)CC(=O)OSugarmoiety:
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.89 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 10 |
| MolWt: | 728.83 | Num_heavy_atoms: | 51 |
| TPSA: | 242.13 | NumAromaticRings: | 0 |
Unique Aglycone
AD00281
Formula: C5H10O2
Smiles:
CC(C)CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01409
Formula: C19H28O4
Smiles:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)C4CCC3(C2)C1O| HBA: | 4 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.84 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 320.43 | Num_heavy_atoms: | 23 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
