Glycoside
GD138048
Name:
13,15-dihydroxy-7-({4-[(3-hydroxy-3-phenylpropanoyl)oxy]-6-(hydroxymethyl)-3-(3-methylbutanamido)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹â°.0â´,â¹]hexadecane-5,5-dicarboxylic acidFormula:
C46H65O18NSmiles:
C=C1C(O)C23CCC4C(C(=O)O)(C(=O)O)CC(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(OC(=O)CC(O)c6ccccc6)C5N=C(O)CC(C)C)CC4(C)C2CCC1(O)C3Aglycone:
C=C1C(O)C23CCC4C(C(=O)O)(C(=O)O)CC(O)CC4(C)C2CCC1(O)C3.CC(C)CC(=N)O.O=C(O)CC(O)c1ccccc1Sugarmoiety:
CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.74 |
| AlogP: | 1.52 | Num_rotatable_bonds: | 14 |
| MolWt: | 920.01 | Num_heavy_atoms: | 65 |
| TPSA: | 312.02 | NumAromaticRings: | 1 |
Unique Aglycone
AD02546
Formula: C20H28O7
Smiles:
C=C1C(O)C23CCC4C(C(=O)O)(C(=O)O)CC(O)CC4(C)C2CCC1(O)C3| HBA: | 7 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.8 |
| AlogP: | 1.16 | Num_rotatable_bonds: | 2 |
| MolWt: | 380.44 | Num_heavy_atoms: | 27 |
| TPSA: | 135.29 | 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 |
