Glycoside
GD154268
Name:
5-[3-({3-[(4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-({[3-(4-hydroxy-3-methoxycyclohexyl)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:
C52H56O26Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3=C(c4ccc(O)c(O)c4)[OH+][C]4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C(OC3OCC(O)C(O)C3OC(=O)C=Cc3ccc(O)c(OC)c3)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COc1cc(C=CC(=O)O)ccc1O.OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 8 |
| HBD: | 14 | FractionCSP3: | 0.37 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 17 |
| MolWt: | 1096.99 | Num_heavy_atoms: | 78 |
| TPSA: | 402.23 | NumAromaticRings: | 3 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | 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 |
