Glycoside
GD118871
Name:
4-{[(diaminomethylidene)amino]methyl}-6-{[2-(2-{8-formyl-8-[(methylamino)methyl]-4b,5,6,7,8,8a-hexahydrophenanthren-9-yl}-4-hydroxyphenyl)-5,6-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidFormula:
C40H42O13N4Smiles:
CNCC1(C=O)CCCC2c3ccccc3C=C(c3cc(O)ccc3-c3cc(=O)c4c(O)c(O)c(OC5OC(C(=O)O)C(O)C(O)(CNC(=N)N)C5O)cc4o3)C21Aglycone:
CNC(=N)N.CNCC1(C=O)CCCC2c3ccccc3C=C(c3cc(O)ccc3-c3cc(=O)c4c(O)c(O)c(O)cc4o3)C21Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.35 |
| AlogP: | 1.54 | Num_rotatable_bonds: | 10 |
| MolWt: | 786.79 | Num_heavy_atoms: | 57 |
| TPSA: | 298.35 | 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 |
AD47567
Formula: C32H29O7N
Smiles:
CNCC1(C=O)CCCC2c3ccccc3C=C(c3cc(O)ccc3-c3cc(=O)c4c(O)c(O)c(O)cc4o3)C21| HBA: | 8 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.25 |
| AlogP: | 5.13 | Num_rotatable_bonds: | 5 |
| MolWt: | 539.58 | Num_heavy_atoms: | 40 |
| TPSA: | 140.23 | NumAromaticRings: | 4 |
