Glycoside
GD132399
Name:
4-{3-[(6-{[(5-{[3-(4-{[6-({[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-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-dihydroxy-6-methoxycyclohexylFormula:
C58H66O31Smiles:
COc1cc(C2=C(OC3OC(COC4OC(C)C(OC(=O)C=Cc5ccc(OC6OC(COC(=O)C=Cc7ccc(O)c(O)c7)C(O)C(O)C6O)cc5)C(O)C4O)C(O)C(O)C3O)C=C3[C](C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[OH+]2)cc(O)c1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(O)c1O.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 31 | RingCount: | 9 |
| HBD: | 18 | FractionCSP3: | 0.43 |
| AlogP: | -2.72 | Num_rotatable_bonds: | 19 |
| MolWt: | 1259.14 | Num_heavy_atoms: | 89 |
| TPSA: | 492.38 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
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 |
AD50179
Formula: C16H15O7
Smiles:
COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(O)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.12 |
| AlogP: | 2.07 | Num_rotatable_bonds: | 2 |
| MolWt: | 319.29 | Num_heavy_atoms: | 23 |
| TPSA: | 123.18 | NumAromaticRings: | 1 |
