Glycoside
GD138221
Name:
4-{[(diaminomethylidene)amino]methyl}-6-{[5,6-dihydroxy-2-(4-hydroxy-2-{8-[(methylamino)methyl]-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl}phenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidFormula:
C39H42O12N4Smiles:
CNCC1CCCC2c3ccccc3C=C(c3cc(O)ccc3-c3cc(=O)c4c(O)c(O)c(OC5OC(C(=O)O)C(O)C(O)(CNC(=N)N)C5O)cc4o3)C12Aglycone:
CNC(=N)N.CNCC1CCCC2c3ccccc3C=C(c3cc(O)ccc3-c3cc(=O)c4c(O)c(O)c(O)cc4o3)C12Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.36 |
| AlogP: | 1.97 | Num_rotatable_bonds: | 9 |
| MolWt: | 758.78 | Num_heavy_atoms: | 55 |
| TPSA: | 281.28 | NumAromaticRings: | 4 |
Unique Aglycone
AD01954
Formula: C2H7N3
Smiles:
CNC(=N)N| HBA: | 3 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | -0.9 | Num_rotatable_bonds: | 0 |
| MolWt: | 73.1 | Num_heavy_atoms: | 5 |
| TPSA: | 61.9 | NumAromaticRings: | 0 |
AD55813
Formula: C31H29O6N
Smiles:
CNCC1CCCC2c3ccccc3C=C(c3cc(O)ccc3-c3cc(=O)c4c(O)c(O)c(O)cc4o3)C12| HBA: | 7 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.26 |
| AlogP: | 5.56 | Num_rotatable_bonds: | 4 |
| MolWt: | 511.57 | Num_heavy_atoms: | 38 |
| TPSA: | 123.16 | NumAromaticRings: | 4 |
