Glycoside
GD141980
Name:
1-[({6-[(acetyloxy)methyl]-2-{[2,3-dihydroxy-5-(3,5,7-trihydroxy-decahydro-1-benzopyran-1-ium-2-yl)cyclohexylidene]oxy}-4,5-dihydroxyoxan-3-yl}oxy)(oxo)methane]-3,4,5-trihydroxycyclohexylFormula:
C30H28O17Smiles:
CC(=O)OCC1OC(Oc2cc(C3=C(O)C=C4[C](O)C=C(O)C=C4[OH+]3)cc(O)c2O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1OAglycone:
COC(C)=O.O=C(O)c1cc(O)c(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)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.23 |
| AlogP: | 1.33 | Num_rotatable_bonds: | 7 |
| MolWt: | 660.54 | Num_heavy_atoms: | 47 |
| TPSA: | 286.16 | NumAromaticRings: | 2 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD00518
Formula: C7H6O5
Smiles:
O=C(O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 170.12 | Num_heavy_atoms: | 12 |
| TPSA: | 97.99 | 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 |
