Glycoside
GD138433
Name:
4-(5-{[5-(acetyloxy)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl)-1,2,6-trihydroxycyclohexylFormula:
C41H42O23Smiles:
CC(=O)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C[C]3[OH+]C(c4cc(O)c(O)c(O)c4)=C(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)C=C32)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COC(=O)CC(=O)O.OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.34 |
| AlogP: | -0.42 | Num_rotatable_bonds: | 14 |
| MolWt: | 902.76 | Num_heavy_atoms: | 64 |
| TPSA: | 368.22 | NumAromaticRings: | 2 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
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 |
