Glycoside
GD142501
Name:
5-[3-({3-[(4,5-dihydroxy-3-{[3-(4-hydroxy-3,5-dimethoxycyclohexa-1,3-dien-1-yl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl]-1,2-dihydroxycyclohexylFormula:
C53H60O27Smiles:
COC1=C(O)C(OC)CC(C=CC(=O)OC2C(OC3C(OC4=C(c5ccc(O)c(O)c5)[OH+][C]5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C3O)OC(CO)C(O)C2O)=C1Aglycone:
COC(=O)C=Cc1ccc(O)cc1.COC1=C(O)C(OC)CC(C=CC(=O)O)=C1.OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.42 |
| AlogP: | -1.03 | Num_rotatable_bonds: | 18 |
| MolWt: | 1129.04 | Num_heavy_atoms: | 80 |
| TPSA: | 422.46 | 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 |
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 |
AD46877
Formula: C11H14O5
Smiles:
COC1=C(O)C(OC)CC(C=CC(=O)O)=C1| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.36 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 4 |
| MolWt: | 226.23 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | NumAromaticRings: | 0 |
