Glycoside
GD140053
Name:
21-[2,4-dihydroxy-6-({[6-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)phenoxy]-3,4,5,22,23-pentahydroxy-8,18-dioxo-12,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,â·.0¹â°,¹âµ]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4,5-trihydroxybenzoateFormula:
C75H56O47Smiles:
O=C(OCC1OC(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)cc(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C(COC2=O)OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1Aglycone:
COC(=O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(OC1OC2COC(=O)c3cc(Oc4c(O)cc(O)cc4C(=O)O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 47 | RingCount: | 12 |
| HBD: | 26 | FractionCSP3: | 0.16 |
| AlogP: | 3.07 | Num_rotatable_bonds: | 17 |
| MolWt: | 1709.23 | Num_heavy_atoms: | 122 |
| TPSA: | 790.37 | NumAromaticRings: | 9 |
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 |
AD56467
Formula: C48H34O30
Smiles:
O=C(OC1OC2COC(=O)c3cc(Oc4c(O)cc(O)cc4C(=O)O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1| HBA: | 30 | RingCount: | 8 |
| HBD: | 17 | FractionCSP3: | 0.12 |
| AlogP: | 2.86 | Num_rotatable_bonds: | 9 |
| MolWt: | 1090.77 | Num_heavy_atoms: | 78 |
| TPSA: | 510.94 | NumAromaticRings: | 6 |
