Glycoside
GD152028
Name:
4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{[2,2,14,15,16,19,20,35,36-nonahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0âµ,³â¹.0â¸,²â·.0â¹,³â°.0¹²,¹â·.0¹â¸,²³.0³³,³â¸]tetraconta-4,12,14,16,18(23),19,21,33,35,37-decaen-21-yl]oxy}benzoateFormula:
C68H50O44Smiles:
O=C1OC2C3COC(=O)c4cc(Oc5c(C(=O)OC6C(OC(=O)c7cc(O)c(O)c(O)c7)OC(COC(=O)c7cc(O)c(O)c(O)c7)C(O)C6O)cc(O)c(O)c5O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O)C2O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3Aglycone:
COC(=O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C1OC2C3COC(=O)c4cc(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O)C2O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3Sugarmoiety:
OCC1OOC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 44 | RingCount: | 13 |
| HBD: | 23 | FractionCSP3: | 0.22 |
| AlogP: | -0.3 | Num_rotatable_bonds: | 11 |
| MolWt: | 1571.1 | Num_heavy_atoms: | 112 |
| TPSA: | 729.68 | NumAromaticRings: | 7 |
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 |
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 |
AD60568
Formula: C48H32O31
Smiles:
O=C1OC2C3COC(=O)c4cc(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O)C2O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3| HBA: | 31 | RingCount: | 10 |
| HBD: | 16 | FractionCSP3: | 0.19 |
| AlogP: | 0.48 | Num_rotatable_bonds: | 5 |
| MolWt: | 1104.75 | Num_heavy_atoms: | 79 |
| TPSA: | 517.01 | NumAromaticRings: | 5 |
