Glycoside
GD154611
Name:
1-{5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-6-({[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxyoxan-2-yl}oxy)-7-hydroxy-decahydro-1-benzopyran-1-ium-2-yl}-3,4-dihydroxycyclohexylFormula:
C55H58O30Smiles:
COc1cc(C=CC(=O)OC2C(OC3C(OC4=C(c5ccc(O)c(O)c5)[OH+][C]5C=C(O)C=C(OC6OC(COC(=O)CC(=O)O)C(O)C(O)C6O)C5=C4)OC(COC(=O)C=Cc4ccc(O)c(O)c4)C(O)C3O)OCC(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)CC(=O)O.COc1cc(C=CC(=O)O)cc(OC)c1O.OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.36 |
| AlogP: | -0.54 | Num_rotatable_bonds: | 20 |
| MolWt: | 1199.04 | Num_heavy_atoms: | 85 |
| TPSA: | 465.83 | NumAromaticRings: | 3 |
Unique Aglycone
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD03983
Formula: C11H12O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 224.21 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | 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 |
AD44986
Formula: C15H13O6
Smiles:
OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 289.26 | Num_heavy_atoms: | 21 |
| TPSA: | 113.95 | NumAromaticRings: | 1 |
