Glycoside
GD121256
Name:
7-{[5-({5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-oneFormula:
C52H80O22Smiles:
COC1CC(OC2CCC3(C)C(=CCC4C(=O)C(c5ccoc5C)CCC43)C2)OC(C)C1OC1CC(O)C(OC2CC(OC)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(C)O2)C(C)O1Aglycone:
Cc1occc1C1CCC2C(CC=C3CC(O)CCC32C)C1=OSugarmoiety:
COC1CC(O)OC(C)C1OC1CC(O)C(OC2CC(OC)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(C)O2)C(C)O1Other Identifiers
Properties
| HBA: | 22 | RingCount: | 9 |
| HBD: | 8 | FractionCSP3: | 0.87 |
| AlogP: | 0.75 | Num_rotatable_bonds: | 15 |
| MolWt: | 1057.19 | Num_heavy_atoms: | 74 |
| TPSA: | 302.81 | NumAromaticRings: | 1 |
Unique Aglycone
AD48793
Formula: C20H26O3
Smiles:
Cc1occc1C1CCC2C(CC=C3CC(O)CCC32C)C1=O| HBA: | 3 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.65 |
| AlogP: | 4.15 | Num_rotatable_bonds: | 1 |
| MolWt: | 314.43 | Num_heavy_atoms: | 23 |
| TPSA: | 50.44 | NumAromaticRings: | 1 |
Sugarmoiety
SD00079
COC1CC(O)OC(C)C1OC1CC(O)C(OC2CC(OC)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(C)O2)C(C)O1