Glycoside
GD145233
Name:
[6-({2-[(2-{[2-(4-{2-[(4-acetamidobutyl)carbamoyl]eth-1-en-1-yl}phenoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,5-dihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C58H74O26N2Smiles:
COc1ccc(C=CC(=O)OCC2OC(OC3C(Oc4ccc(C=CC(O)=NCCCCN=C(C)O)cc4)OC(C)C(O)C3O)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)C3O)C2O)cc1Aglycone:
CC(O)=NCCCCN=C(O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(OC)cc1Sugarmoiety:
CC1OC(O)C(OC2OC(O)C(O)C(OC3OC(CO)C(O)C(OC4OC(O)C(O)C(O)C4O)C3O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.52 |
| AlogP: | -0.67 | Num_rotatable_bonds: | 25 |
| MolWt: | 1215.22 | Num_heavy_atoms: | 86 |
| TPSA: | 423.38 | NumAromaticRings: | 3 |
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 |
AD11989
Formula: C11H12O3
Smiles:
COC(=O)C=Cc1ccc(OC)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.18 |
| AlogP: | 1.88 | Num_rotatable_bonds: | 3 |
| MolWt: | 192.21 | Num_heavy_atoms: | 14 |
| TPSA: | 35.53 | NumAromaticRings: | 1 |
AD58310
Formula: C15H20O3N2
Smiles:
CC(O)=NCCCCN=C(O)C=Cc1ccc(O)cc1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | 3.12 | Num_rotatable_bonds: | 7 |
| MolWt: | 276.34 | Num_heavy_atoms: | 20 |
| TPSA: | 85.41 | NumAromaticRings: | 1 |
