Glycoside
GD151992
Name:
4-hydroxy-6-(6-{[3-hydroxy-2-({4-hydroxy-6-[7'-(1-hydroxyethyl)-6'-methyl-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7,7'-dioloxy]-5-methoxy-2-(methoxymethyl)oxan-3-yl}oxy)-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxan]-4'-oloxy)-2-methyloxan-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoateFormula:
C59H84O31Cl2Smiles:
COCC1OC(OC2OCC3OC4(OC3C2O)OC(C)C(O)(C(C)O)C2OCOC24)C(OC)C(O)C1OC1OC(C)C(OC)C(OC2CC3(C)OC4(CC(O)C(OC5CC(O)C(OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)C(C)O5)C(C)O4)OC3C(C)O2)C1OAglycone:
CC(O)C1(O)C(C)OC2(OC3COC(O)C(O)C3O2)C2OCOC21.CC1OC2(CC(O)C1O)OC1C(C)OC(O)CC1(C)O2.COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)OSugarmoiety:
CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)C(OC)C(O)C1OOther Identifiers
Properties
| HBA: | 31 | RingCount: | 11 |
| HBD: | 8 | FractionCSP3: | 0.88 |
| AlogP: | -0.36 | Num_rotatable_bonds: | 16 |
| MolWt: | 1336.17 | Num_heavy_atoms: | 90 |
| TPSA: | 381.97 | NumAromaticRings: | 1 |
Unique Aglycone
AD01435
Formula: C11H8O4Cl2
Smiles:
COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 2.71 | Num_rotatable_bonds: | 2 |
| MolWt: | 251.06 | Num_heavy_atoms: | 15 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD23887
Formula: C13H22O7
Smiles:
CC1OC2(CC(O)C1O)OC1C(C)OC(O)CC1(C)O2| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.53 | Num_rotatable_bonds: | 0 |
| MolWt: | 290.31 | Num_heavy_atoms: | 20 |
| TPSA: | 97.61 | NumAromaticRings: | 0 |
AD60556
Formula: C14H22O10
Smiles:
CC(O)C1(O)C(C)OC2(OC3COC(O)C(O)C3O2)C2OCOC21| HBA: | 10 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -2.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 350.32 | Num_heavy_atoms: | 24 |
| TPSA: | 136.3 | NumAromaticRings: | 0 |
