Glycoside
GD149159
Name:
(6-{[3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C38H50O11Smiles:
CC12CCC(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12OAglycone:
CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O.COC(=O)C=Cc1ccc(O)cc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.68 |
| AlogP: | 3.4 | Num_rotatable_bonds: | 7 |
| MolWt: | 682.81 | Num_heavy_atoms: | 49 |
| TPSA: | 172.21 | NumAromaticRings: | 1 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD01378
Formula: C23H34O4
Smiles:
CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O| HBA: | 4 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.87 |
| AlogP: | 3.6 | Num_rotatable_bonds: | 1 |
| MolWt: | 374.52 | Num_heavy_atoms: | 27 |
| TPSA: | 66.76 | NumAromaticRings: | 0 |
