Glycoside
GD146955
Name:
4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-{[3,3,4,16,17,18,21,22,36,37-decahydroxy-5,8,13,26,34-pentaoxo-31-(3,4,5-trihydroxybenzoyloxy)-9,12,27,30,33,40-hexaoxaoctacyclo[33.3.1.1â´,³â¸.0²,â·.0¹â°,²â¹.0¹¹,³².0¹â´,¹â¹.0²â°,²âµ]tetraconta-1(38),6,14,16,18,20(25),21,23,35(39),36-decaen-23-yl]oxy}-3,4,5-trihydroxybenzoateFormula:
C68H50O45Smiles:
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)c2cc4c(c(O)c2O)OC2(O)C(=O)C=C1C4C2(O)O)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)c2cc4c(c(O)c2O)OC2(O)C(=O)C=C1C4C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3Sugarmoiety:
OCC1OOC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 45 | RingCount: | 13 |
| HBD: | 24 | FractionCSP3: | 0.22 |
| AlogP: | -0.98 | Num_rotatable_bonds: | 11 |
| MolWt: | 1587.1 | Num_heavy_atoms: | 113 |
| TPSA: | 749.91 | 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 |
AD49977
Formula: C48H32O32
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)c2cc4c(c(O)c2O)OC2(O)C(=O)C=C1C4C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3| HBA: | 32 | RingCount: | 10 |
| HBD: | 17 | FractionCSP3: | 0.19 |
| AlogP: | -0.2 | Num_rotatable_bonds: | 5 |
| MolWt: | 1120.75 | Num_heavy_atoms: | 80 |
| TPSA: | 537.24 | NumAromaticRings: | 5 |
