Glycoside
GD133522
Name:
Euphorbin BFormula:
C82H58O53Smiles:
O=C1OC2C3COC(=O)c4cc(O)c(Oc5c(C(=O)OC6OC(COC(=O)c7cc(O)c(O)c(O)c7)C(OC(=O)c7cc(O)c(O)c(O)c7)C(OC(=O)c7cc(O)c(O)c(O)c7)C6OC(=O)c6cc(O)c(O)c(O)c6)cc(O)c(O)c5O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(C(=O)Oc2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(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=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C1OC2C3COC(=O)c4cc(O)c(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(C(=O)Oc2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 53 | RingCount: | 15 |
| HBD: | 28 | FractionCSP3: | 0.18 |
| AlogP: | 0.98 | Num_rotatable_bonds: | 15 |
| MolWt: | 1891.31 | Num_heavy_atoms: | 135 |
| TPSA: | 883.43 | 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 |
AD54036
Formula: C48H32O32
Smiles:
O=C1OC2C3COC(=O)c4cc(O)c(Oc5c(C(=O)O)cc(O)c(O)c5O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(C(=O)Oc2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(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 |
