Glycoside
GD011153
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-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C39H52O12Smiles:
COc1cc(C=CC(=O)OC[C@@H]2O[C@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]5[C@H]4CC[C@]4(C)[C@H](C6=CC(=O)OC6)CC[C@]54O)C3)[C@H](O)[C@H](O)[C@H]2O)ccc1OAglycone:
CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O.COC(=O)C=Cc1ccc(O)c(OC)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.69 |
| AlogP: | 3.41 | Num_rotatable_bonds: | 8 |
| MolWt: | 712.83 | Num_heavy_atoms: | 51 |
| TPSA: | 181.44 | NumAromaticRings: | 1 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | 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 |
