Glycoside
GD130693
Name:
4-[3-({3-[(3,5-dihydroxy-4-{[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl]-1,2,6-trihydroxycyclohexylFormula:
C42H48O24Smiles:
O=C(C=Cc1ccc(O)cc1)OC1C(O)C(CO)OC(OC2C(OC3=C(c4cc(O)c(O)c(O)c4)[OH+][C]4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)OC(CO)C(O)C2O)C1OAglycone:
O=C(O)C=Cc1ccc(O)cc1.OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 16 | FractionCSP3: | 0.43 |
| AlogP: | -3.2 | Num_rotatable_bonds: | 13 |
| MolWt: | 936.82 | Num_heavy_atoms: | 66 |
| TPSA: | 397.93 | NumAromaticRings: | 2 |
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 |
AD44919
Formula: C15H13O7
Smiles:
OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=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 |
