Glycoside
GD136833
Name:
2-[({10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl)oxy]-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0³,¹².0â´,â¹.0¹â¶,²¹]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl}(hydroxy)methylidene)amino]-3-hydroxypropanoic acidFormula:
C42H48O23N2SSmiles:
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=NC(CO)C(=O)O)c1O)C(OC1OC(C)C(N(C)C)C(OC4OC(CO)C(O)C(OS(=O)(=O)O)C4O)C1O)C3O)C2=OAglycone:
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=NC(CO)C(=O)O)c1O)C(O)C3O)C2=O.O=S(=O)(O)OSugarmoiety:
CC1OC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1N(C)COther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.48 |
| AlogP: | -1.53 | Num_rotatable_bonds: | 13 |
| MolWt: | 980.9 | Num_heavy_atoms: | 68 |
| TPSA: | 399.09 | NumAromaticRings: | 3 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD45850
Formula: C28H23O12N
Smiles:
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=NC(CO)C(=O)O)c1O)C(O)C3O)C2=O| HBA: | 13 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.21 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 5 |
| MolWt: | 565.49 | Num_heavy_atoms: | 41 |
| TPSA: | 234.64 | NumAromaticRings: | 3 |
