Glycoside
GD148287
Name:
7-{3-[(diaminomethylidene)amino]propyl}-8-({3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-carboxylic acidFormula:
C29H37O13N3Smiles:
COc1cc(C(=O)OCC2OC(Oc3c(CCCNC(=N)N)cc(C(=O)O)c4c3OCCC4)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)c1cc(OC)c(O)c(OC)c1.N=C(N)NCCCc1cc(C(=O)O)c2c(c1O)OCCC2Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.48 |
| AlogP: | -0.11 | Num_rotatable_bonds: | 12 |
| MolWt: | 635.62 | Num_heavy_atoms: | 45 |
| TPSA: | 252.57 | NumAromaticRings: | 2 |
Unique Aglycone
AD00094
Formula: C10H12O5
Smiles:
COC(=O)c1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.3 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 3 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD59348
Formula: C14H19O4N3
Smiles:
N=C(N)NCCCc1cc(C(=O)O)c2c(c1O)OCCC2| HBA: | 7 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.43 |
| AlogP: | 0.83 | Num_rotatable_bonds: | 5 |
| MolWt: | 293.32 | Num_heavy_atoms: | 21 |
| TPSA: | 128.66 | NumAromaticRings: | 1 |
