Glycoside
GD023277
Name:
(3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexadecahydro-1H-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoateFormula:
C49H76O18Smiles:
COc1cc(C(=O)OC[C@@H]2O[C@H](O[C@@H]3C[C@H](O)C[C@@H]4CC[C@@H]5[C@@H]6C[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]([C@H](C)[C@H](O)CC=C(C)C)[C@@]6(C)CC[C@H]5[C@]43C)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OCAglycone:
CC(C)=CCC(O)C(C)C1C(O)CC2C3CCC4CC(O)CC(O)C4(C)C3CCC21C.COC(=O)c1cc(OC)c(OC)c(OC)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.82 |
| AlogP: | 1.84 | Num_rotatable_bonds: | 15 |
| MolWt: | 953.13 | Num_heavy_atoms: | 67 |
| TPSA: | 272.98 | NumAromaticRings: | 1 |
Unique Aglycone
AD09743
Formula: C11H14O5
Smiles:
COC(=O)c1cc(OC)c(OC)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.36 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 4 |
| MolWt: | 226.23 | Num_heavy_atoms: | 16 |
| TPSA: | 53.99 | NumAromaticRings: | 1 |
AD12065
Formula: C27H46O4
Smiles:
CC(C)=CCC(O)C(C)C1C(O)CC2C3CCC4CC(O)CC(O)C4(C)C3CCC21C| HBA: | 4 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.93 |
| AlogP: | 4.3 | Num_rotatable_bonds: | 4 |
| MolWt: | 434.66 | Num_heavy_atoms: | 31 |
| TPSA: | 80.92 | NumAromaticRings: | 0 |
