Glycoside
GD125315
Name:
3-({[6-({6-cyclopentyl-8-hydroxy-3-methoxy-7-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]naphthalen-1-yl}oxy)-3,4,5-trihydroxy-5-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-5-[(methylamino)methyl]-7aH-indol-7a-yliumFormula:
C44H48O11N3Smiles:
CNCc1ccc2c(c1)=C(COCC1OC(Oc3cc(OC)cc4c3C(=O)C(=C(O)CN3Cc5ccccc5C3=O)C(C3CCCC3)=C4)C(O)(CO)C(O)C1O)C=[N+]=2Aglycone:
CNCc1ccc2c(c1)=C(COC)C=[N+]=2.COc1cc(O)c2c(c1)C=C(C1CCCC1)C(=C(O)CN1Cc3ccccc3C1=O)C2=OSugarmoiety:
OCC1(O)C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 8 |
| HBD: | 6 | FractionCSP3: | 0.41 |
| AlogP: | 0.84 | Num_rotatable_bonds: | 13 |
| MolWt: | 794.88 | Num_heavy_atoms: | 58 |
| TPSA: | 201.58 | NumAromaticRings: | 3 |
Unique Aglycone
AD48988
Formula: C26H25O5N
Smiles:
COc1cc(O)c2c(c1)C=C(C1CCCC1)C(=C(O)CN1Cc3ccccc3C1=O)C2=O| HBA: | 6 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.31 |
| AlogP: | 4.64 | Num_rotatable_bonds: | 4 |
| MolWt: | 431.49 | Num_heavy_atoms: | 32 |
| TPSA: | 87.07 | NumAromaticRings: | 2 |
AD50677
Formula: C12H15ON2
Smiles:
CNCc1ccc2c(c1)=C(COC)C=[N+]=2| HBA: | 3 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.33 |
| AlogP: | -1.03 | Num_rotatable_bonds: | 4 |
| MolWt: | 203.26 | Num_heavy_atoms: | 15 |
| TPSA: | 35.36 | NumAromaticRings: | 1 |
