Glycoside
GD147706
Name:
{3,7,9,13,14,19,21,23,27,31,32-undecahydroxy-20,30-dimethyl-17,33,36-trioxo-15-[3,5,7,9-tetrahydroxy-11-({4-hydroxy-5-[(5-{[3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoyl]oxy}-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl}oxy)-4,6,8-trimethylundecan-2-yl]-16,34-dioxabicyclo[30.2.2]hexatriacontan-5-yl}oxidanesulfonic acidFormula:
C78H126O34SSmiles:
CC1=CC(=O)c2cc(C(O)C(C)C(=O)OC3CCC(OC4C(C)OC(OCCC(O)C(C)C(O)C(C)C(O)C(C)C(O)C(C)C5OC(=O)CC(O)C(C)C(O)CC(O)CCCC(O)CCC(C)C(O)C6(O)C(=O)CC(CC(O)CC(OS(=O)(=O)O)CC(O)CC(O)CCCC(O)C5O)OC6=O)CC4(C)O)OC3C)ccc2C1=OAglycone:
CC1=CC(=O)c2cc(C(O)C(C)C(=O)OC3CCC(O)OC3C)ccc2C1=O.CC1CCC(O)CCCC(O)CC(O)C(C)C(O)CC(=O)OC(C(C)C(O)C(C)C(O)C(C)C(O)C(C)C(O)CCO)C(O)C(O)CCCC(O)CC(O)CC(OS(=O)(=O)O)CC(O)CC2CC(=O)C(O)(C(=O)O2)C1OSugarmoiety:
CC1OC(O)CC(C)(O)C1OOther Identifiers
Properties
| HBA: | 34 | RingCount: | 7 |
| HBD: | 18 | FractionCSP3: | 0.82 |
| AlogP: | 0.86 | Num_rotatable_bonds: | 20 |
| MolWt: | 1639.9 | Num_heavy_atoms: | 113 |
| TPSA: | 574.54 | NumAromaticRings: | 1 |
Unique Aglycone
AD19775
Formula: C21H24O7
Smiles:
CC1=CC(=O)c2cc(C(O)C(C)C(=O)OC3CCC(O)OC3C)ccc2C1=O| HBA: | 7 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.48 |
| AlogP: | 2.11 | Num_rotatable_bonds: | 4 |
| MolWt: | 388.42 | Num_heavy_atoms: | 28 |
| TPSA: | 110.13 | NumAromaticRings: | 1 |
AD59147
Formula: C50H92O25S
Smiles:
CC1CCC(O)CCCC(O)CC(O)C(C)C(O)CC(=O)OC(C(C)C(O)C(C)C(O)C(C)C(O)C(C)C(O)CCO)C(O)C(O)CCCC(O)CC(O)CC(OS(=O)(=O)O)CC(O)CC2CC(=O)C(O)(C(=O)O2)C1O| HBA: | 25 | RingCount: | 3 |
| HBD: | 17 | FractionCSP3: | 0.94 |
| AlogP: | -2.57 | Num_rotatable_bonds: | 12 |
| MolWt: | 1125.33 | Num_heavy_atoms: | 76 |
| TPSA: | 456.95 | NumAromaticRings: | 0 |
