Glycoside
GD143438
Name:
PhyllocactinFormula:
C27H28O16N2Smiles:
O=C(O)CC(=O)OCC1OC(Oc2cc3c(cc2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)C2)C(C(=O)O)C3)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.O=C(O)C1=NC(C(=O)O)CC(C=CN2c3cc(O)c(O)cc3CC2C(=O)O)=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.41 |
| AlogP: | -1.77 | Num_rotatable_bonds: | 11 |
| MolWt: | 636.52 | Num_heavy_atoms: | 45 |
| TPSA: | 290.48 | NumAromaticRings: | 1 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD11471
Formula: C18H16O8N2
Smiles:
O=C(O)C1=NC(C(=O)O)CC(C=CN2c3cc(O)c(O)cc3CC2C(=O)O)=C1| HBA: | 10 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.22 |
| AlogP: | 0.74 | Num_rotatable_bonds: | 5 |
| MolWt: | 388.33 | Num_heavy_atoms: | 28 |
| TPSA: | 167.96 | NumAromaticRings: | 1 |
