Glycoside
GD139726
Name:
4-{3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-{[6-({[3-(4-{[6-({[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-decahydro-1-benzopyran-1-ium-2-yl}-2-{[6-({[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,6-dihydroxycyclohexylFormula:
C69H72O39Smiles:
O=C(O)CC(=O)OCC1OC(OC2=C(c3cc(O)c(O)c(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)c3)[OH+]C3=CC(OC4OC(COC(=O)C=Cc5ccc(OC6OC(COC(=O)C=Cc7ccc(O)c(O)c7)C(O)C(O)C6O)c(O)c5)C(O)C(O)C4O)=C[C](O)C3=C2)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)CC(=O)O.OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 39 | RingCount: | 10 |
| HBD: | 22 | FractionCSP3: | 0.36 |
| AlogP: | -3.18 | Num_rotatable_bonds: | 25 |
| MolWt: | 1525.3 | Num_heavy_atoms: | 108 |
| TPSA: | 633.74 | NumAromaticRings: | 4 |
Unique Aglycone
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 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD44981
Formula: C15H13O7
Smiles:
OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1| HBA: | 7 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.07 |
| AlogP: | 1.76 | Num_rotatable_bonds: | 1 |
| MolWt: | 305.26 | Num_heavy_atoms: | 22 |
| TPSA: | 134.18 | NumAromaticRings: | 1 |
