Glycoside
GD129412
Name:
1-[(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]-6-(3-hydroxybenzoyloxy)-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acidFormula:
C34H40O16Smiles:
COC1=C(O)C(OC)CC(C=CC(=O)OC2C(OC3OC=C(C(=O)O)C4CC(OC(=O)c5cccc(O)c5)C(C)C34)OC(CO)C(O)C2O)=C1Aglycone:
CC1C(OC(=O)c2cccc(O)c2)CC2C(C(=O)O)=COC(O)C21.COC1=C(O)C(OC)CC(C=CC(=O)O)=C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.5 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 11 |
| MolWt: | 704.68 | Num_heavy_atoms: | 50 |
| TPSA: | 237.2 | NumAromaticRings: | 1 |
Unique Aglycone
AD46697
Formula: C17H18O7
Smiles:
CC1C(OC(=O)c2cccc(O)c2)CC2C(C(=O)O)=COC(O)C21| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.41 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 3 |
| MolWt: | 334.32 | Num_heavy_atoms: | 24 |
| TPSA: | 113.29 | 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 |
