Glycoside
GD116505
Name:
2-{2-[5-({[3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.0²,â·.0¹â°,¹âµ]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyloxy}-5-hydroxy-6-(hydroxymethyl)oxan-3-yl 2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carboxylateFormula:
C53H44O34Smiles:
O=C(OC1OC(CO)C(O)C2OC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(Oc2c(C(=O)OC3OC(CO)C(O)CC3OC(=O)c3cc(O)c(O)c(O)c3-c3ccc(O)c(O)c3O)cc(O)c(O)c2O)c1Aglycone:
O=C(O)c1cc(O)c(O)c(O)c1-c1ccc(O)c(O)c1O.O=C(OC1OC(CO)C(O)C2OC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)c1Sugarmoiety:
OCC1OC(O)C(O)CC1OOther Identifiers
Properties
| HBA: | 34 | RingCount: | 9 |
| HBD: | 21 | FractionCSP3: | 0.23 |
| AlogP: | 0.66 | Num_rotatable_bonds: | 11 |
| MolWt: | 1224.9 | Num_heavy_atoms: | 87 |
| TPSA: | 584.02 | NumAromaticRings: | 6 |
Unique Aglycone
AD46276
Formula: C13H10O8
Smiles:
O=C(O)c1cc(O)c(O)c(O)c1-c1ccc(O)c(O)c1O| HBA: | 8 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.0 |
| AlogP: | 1.29 | Num_rotatable_bonds: | 2 |
| MolWt: | 294.21 | Num_heavy_atoms: | 21 |
| TPSA: | 158.68 | NumAromaticRings: | 2 |
AD46277
Formula: C34H26O23
Smiles:
O=C(OC1OC(CO)C(O)C2OC(=O)c3cc(c(O)c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)c1| HBA: | 23 | RingCount: | 6 |
| HBD: | 14 | FractionCSP3: | 0.18 |
| AlogP: | 0.61 | Num_rotatable_bonds: | 6 |
| MolWt: | 802.56 | Num_heavy_atoms: | 57 |
| TPSA: | 397.65 | NumAromaticRings: | 4 |
