Glycoside
GD150352
Name:
4-{3-[(6-{[(3-{[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-{[6-({[3-(3,4-dihydroxycyclohexyl)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:
C65H68O35Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2=C[C](O)C3=CC(OC4OC(COC5OC(CO)C(O)C5OC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)=C(c4cc(O)c(O)c(OC5OC(COC(=O)C=Cc6ccc(O)c(O)c6)C(O)C(O)C5O)c4)[OH+]C3=C2)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.O=C(O)C=Cc1ccc(O)c(O)c1.OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(OCC2OC(O)C(O)C(O)C2O)OC1OOther Identifiers
Properties
| HBA: | 35 | RingCount: | 10 |
| HBD: | 21 | FractionCSP3: | 0.35 |
| AlogP: | -2.21 | Num_rotatable_bonds: | 22 |
| MolWt: | 1409.22 | Num_heavy_atoms: | 100 |
| TPSA: | 570.14 | NumAromaticRings: | 4 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | 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 |
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 |
