Glycoside
GD114199
Name:
7-({6-[(acetyloxy)methyl]-4-[(3-hydroxy-3-phenylpropanoyl)oxy]-3-(3-methylbutanamido)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹â°.0â´,â¹]hexadecane-5,5-dicarboxylic acidFormula:
C48H67O18NSmiles:
C=C1C2CCC3C4(C)CC(OC5OC(COC(C)=O)C(OC6OC(C)C(O)C(O)C6O)C(OC(=O)CC(O)c6ccccc6)C5N=C(O)CC(C)C)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1OAglycone:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O.CC(C)CC(=N)O.COC(C)=O.O=C(O)CC(O)c1ccccc1Sugarmoiety:
CC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.73 |
| AlogP: | 2.98 | Num_rotatable_bonds: | 15 |
| MolWt: | 946.05 | Num_heavy_atoms: | 67 |
| TPSA: | 297.86 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD01937
Formula: C20H28O6
Smiles:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O| HBA: | 6 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.8 |
| AlogP: | 2.05 | Num_rotatable_bonds: | 2 |
| MolWt: | 364.44 | Num_heavy_atoms: | 26 |
| TPSA: | 115.06 | NumAromaticRings: | 0 |
AD44893
Formula: C5H11ON
Smiles:
CC(C)CC(=N)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.8 |
| AlogP: | 1.57 | Num_rotatable_bonds: | 2 |
| MolWt: | 101.15 | Num_heavy_atoms: | 7 |
| TPSA: | 44.08 | NumAromaticRings: | 0 |
AD44894
Formula: C9H10O3
Smiles:
O=C(O)CC(O)c1ccccc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 1.19 | Num_rotatable_bonds: | 3 |
| MolWt: | 166.18 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
