Glycoside
GD136413
Name:
2-[(7-{[4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-5-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-4-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C59H64O29Smiles:
CC(=O)OCC1OC(OC2C(O)C(CO)OC(Oc3cc(O)c4c(=O)c(OC5OC(C)C(O)C(OC(=O)C=Cc6ccc(O)cc6)C5OC(=O)C=Cc5ccc(O)cc5)c(-c5ccc(O)cc5)oc4c3)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(C)=O.O=C(O)C=Cc1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 9 |
| HBD: | 13 | FractionCSP3: | 0.42 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 18 |
| MolWt: | 1237.13 | Num_heavy_atoms: | 88 |
| TPSA: | 445.94 | NumAromaticRings: | 5 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD00022
Formula: C15H10O6
Smiles:
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
