Glycoside
GD116951
Name:
(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-[5-({[3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)phenyl]methoxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoateFormula:
C47H46O30Smiles:
O=C(OCc1cc(O)c(OC2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(O)C(O)C2O)c(O)c1)c1cc(O)c(O)c(Oc2c(C(=O)OCc3cc(O)c(OC4OC(CO)C(O)C(O)C4O)c(O)c3)cc(O)c(O)c2O)c1Aglycone:
COC(=O)c1cc(O)c(O)c(O)c1.O=C(OCc1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(Oc2c(C(=O)OCc3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 7 |
| HBD: | 19 | FractionCSP3: | 0.3 |
| AlogP: | -1.12 | Num_rotatable_bonds: | 16 |
| MolWt: | 1090.86 | Num_heavy_atoms: | 77 |
| TPSA: | 509.42 | NumAromaticRings: | 5 |
Unique Aglycone
AD00121
Formula: C8H8O5
Smiles:
COC(=O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.15 | Num_heavy_atoms: | 13 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
AD46545
Formula: C28H22O16
Smiles:
O=C(OCc1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(Oc2c(C(=O)OCc3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)c1| HBA: | 16 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.07 |
| AlogP: | 2.95 | Num_rotatable_bonds: | 8 |
| MolWt: | 614.47 | Num_heavy_atoms: | 44 |
| TPSA: | 284.36 | NumAromaticRings: | 4 |
