Glycoside
GD149883
Name:
1-{5-[(6-{[(3-carboxy-2-hydroxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-[(6-{[(3-carboxy-3-hydroxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-decahydro-1-benzopyran-1-ium-2-yl}-3,4,5-trihydroxycyclohexylFormula:
C35H40O25Smiles:
O=C(O)CC(O)C(=O)OCC1OC(OC2=CC(O)=C[C]3[OH+]C(c4cc(O)c(O)c(O)c4)=C(OC4OC(COC(=O)CC(O)C(=O)O)C(O)C(O)C4O)C=C32)C(O)C(O)C1OAglycone:
COC(=O)C(O)CC(=O)O.COC(=O)CC(O)C(=O)O.OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 5 |
| HBD: | 15 | FractionCSP3: | 0.46 |
| AlogP: | -4.22 | Num_rotatable_bonds: | 15 |
| MolWt: | 860.68 | Num_heavy_atoms: | 60 |
| TPSA: | 419.68 | NumAromaticRings: | 1 |
Unique Aglycone
AD44919
Formula: C15H13O7
Smiles:
OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1| HBA: | 7 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.07 |
| AlogP: | 1.76 | Num_rotatable_bonds: | 1 |
| MolWt: | 305.26 | Num_heavy_atoms: | 22 |
| TPSA: | 134.18 | NumAromaticRings: | 1 |
AD45034
Formula: C5H8O5
Smiles:
COC(=O)CC(O)C(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.6 |
| AlogP: | -1.01 | Num_rotatable_bonds: | 3 |
| MolWt: | 148.11 | Num_heavy_atoms: | 10 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
AD46285
Formula: C5H8O5
Smiles:
COC(=O)C(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.6 |
| AlogP: | -1.01 | Num_rotatable_bonds: | 3 |
| MolWt: | 148.11 | Num_heavy_atoms: | 10 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
