Glycoside
GD140797
Name:
2-{[hydroxy({2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxo-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[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})methylidene]amino}propanoic acidFormula:
C34H33O15NSmiles:
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=NC(C)C(=O)O)c1O)C(OC1OC(C)C(O)C(O)C1O)C3O)C2=OAglycone:
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=NC(C)C(=O)O)c1O)C(O)C3O)C2=OSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.35 |
| AlogP: | 1.27 | Num_rotatable_bonds: | 6 |
| MolWt: | 695.63 | Num_heavy_atoms: | 50 |
| TPSA: | 273.33 | NumAromaticRings: | 3 |
Unique Aglycone
AD48178
Formula: C28H23O11N
Smiles:
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=NC(C)C(=O)O)c1O)C(O)C3O)C2=O| HBA: | 12 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.21 |
| AlogP: | 2.42 | Num_rotatable_bonds: | 4 |
| MolWt: | 549.49 | Num_heavy_atoms: | 40 |
| TPSA: | 214.41 | NumAromaticRings: | 3 |
